N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine

C112H138Cl4F7N11O5S3 — CID 161218095

IUPACN-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine
SMILESCC(C)Cc1nc2cc(C(F)(F)F)ccc2s1.CC(C)Cc1nc2cc(Cl)ccc2s1.CC(C)Cc1nc2cccc(Cl)c2o1.CC(C)Cc1nc2ccccc2o1.CC(C)c1ncc(C(F)(F)F)cc1Cl.CC(C)c1ncccn1.CCN(C(=O)CC(C)C)c1ccc(F)cc1.CCc1ccc2nc(CC(C)C)sc2c1.Cc1ccc(CNC(=O)CC(C)C)cc1.Cc1ccc(NC(=O)CC(C)C)c(Cl)c1
InChIInChI=1S/C13H18FNO.C13H19NO.C13H17NS.C12H16ClNO.C12H12F3NS.C11H12ClNO.C11H12ClNS.C11H13NO.C9H9ClF3N.C7H10N2/c1-4-15(13(16)9-10(2)3)12-7-5-11(14)6-8-12;1-10(2)8-13(15)14-9-12-6-4-11(3)5-7-12;1-4-10-5-6-11-12(8-10)15-13(14-11)7-9(2)3;1-8(2)6-12(15)14-11-5-4-9(3)7-10(11)13;1-7(2)5-11-16-9-6-8(12(13,14)15)3-4-10(9)17-11;1-7(2)6-10-13-9-5-3-4-8(12)11(9)14-10;1-7(2)5-11-13-9-6-8(12)3-4-10(9)14-11;1-8(2)7-11-12-9-5-3-4-6-10(9)13-11;1-5(2)8-7(10)3-6(4-14-8)9(11,12)13;1-6(2)7-8-4-3-5-9-7/h5-8,10H,4,9H2,1-3H3;4-7,10H,8-9H2,1-3H3,(H,14,15);5-6,8-9H,4,7H2,1-3H3;4-5,7-8H,6H2,1-3H3,(H,14,15);3-4,6-7H,5H2,1-2H3;3-5,7H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyUXDIZZBFQGLMPM-UHFFFAOYSA-N
MW2089.41 g/mol
LogP34.42
Rot. Bonds24

About N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine

N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine (PubChem CID 161218095) has the molecular formula C112H138Cl4F7N11O5S3 and a molecular weight of 2089.41 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine
PubChem CID161218095
Molecular FormulaC112H138Cl4F7N11O5S3
Molecular Weight2089.41 g/mol
Exact Mass2085.87
IUPAC NameN-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine
SMILESCC(C)Cc1nc2cc(C(F)(F)F)ccc2s1.CC(C)Cc1nc2cc(Cl)ccc2s1.CC(C)Cc1nc2cccc(Cl)c2o1.CC(C)Cc1nc2ccccc2o1.CC(C)c1ncc(C(F)(F)F)cc1Cl.CC(C)c1ncccn1.CCN(C(=O)CC(C)C)c1ccc(F)cc1.CCc1ccc2nc(CC(C)C)sc2c1.Cc1ccc(CNC(=O)CC(C)C)cc1.Cc1ccc(NC(=O)CC(C)C)c(Cl)c1
InChIInChI=1S/C13H18FNO.C13H19NO.C13H17NS.C12H16ClNO.C12H12F3NS.C11H12ClNO.C11H12ClNS.C11H13NO.C9H9ClF3N.C7H10N2/c1-4-15(13(16)9-10(2)3)12-7-5-11(14)6-8-12;1-10(2)8-13(15)14-9-12-6-4-11(3)5-7-12;1-4-10-5-6-11-12(8-10)15-13(14-11)7-9(2)3;1-8(2)6-12(15)14-11-5-4-9(3)7-10(11)13;1-7(2)5-11-16-9-6-8(12(13,14)15)3-4-10(9)17-11;1-7(2)6-10-13-9-5-3-4-8(12)11(9)14-10;1-7(2)5-11-13-9-6-8(12)3-4-10(9)14-11;1-8(2)7-11-12-9-5-3-4-6-10(9)13-11;1-5(2)8-7(10)3-6(4-14-8)9(11,12)13;1-6(2)7-8-4-3-5-9-7/h5-8,10H,4,9H2,1-3H3;4-7,10H,8-9H2,1-3H3,(H,14,15);5-6,8-9H,4,7H2,1-3H3;4-5,7-8H,6H2,1-3H3,(H,14,15);3-4,6-7H,5H2,1-2H3;3-5,7H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyUXDIZZBFQGLMPM-UHFFFAOYSA-N
XLogP34.42
TPSA207.91 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002089.41
LogP ≤ 534.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(5-chloro-2-methyl-1,3-benzoxazole);2,5-dimethyl-1,3-benzoxazole;2,5-dimethyl-3H-indole;1-fluoro-4-methylbenzene;bis(6-fluoro-2-methyl-1,3-benzothiazole);bis(6-fluoro-2-methyl-1,3-benzoxazole);2-methylnaphthalene;2-methyl-5-phenyl-1,3-benzoxazole;bis(2-methyl-5-pyridin-4-yl-2,3-dihydro-1,3-thiazole);2-methylsulfanyl-3H-pyrrolo[2,3-b]pyridine;2-methyl-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyrimidine
CID 158417103
1-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;N-(5-chloro-2-pyridinyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;N-ethyl-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide;2-methyl-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 161373857
1-[2-(2-Aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzothiazol-6-yl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one
CID 158358924
1-[2-(2-Aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one
CID 160841077

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine (CID 161218095) is N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine is CC(C)Cc1nc2cc(C(F)(F)F)ccc2s1.CC(C)Cc1nc2cc(Cl)ccc2s1.CC(C)Cc1nc2cccc(Cl)c2o1.CC(C)Cc1nc2ccccc2o1.CC(C)c1ncc(C(F)(F)F)cc1Cl.CC(C)c1ncccn1.CCN(C(=O)CC(C)C)c1ccc(F)cc1.CCc1ccc2nc(CC(C)C)sc2c1.Cc1ccc(CNC(=O)CC(C)C)cc1.Cc1ccc(NC(=O)CC(C)C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine?
The InChIKey is UXDIZZBFQGLMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO.C13H19NO.C13H17NS.C12H16ClNO.C12H12F3NS.C11H12ClNO.C11H12ClNS.C11H13NO.C9H9ClF3N.C7H10N2/c1-4-15(13(16)9-10(2)3)12-7-5-11(14)6-8-12;1-10(2)8-13(15)14-9-12-6-4-11(3)5-7-12;1-4-10-5-6-11-12(8-10)15-13(14-11)7-9(2)3;1-8(2)6-12(15)14-11-5-4-9(3)7-10(11)13;1-7(2)5-11-16-9-6-8(12(13,14)15)3-4-10(9)17-11;1-7(2)6-10-13-9-5-3-4-8(12)11(9)14-10;1-7(2)5-11-13-9-6-8(12)3-4-10(9)14-11;1-8(2)7-11-12-9-5-3-4-6-10(9)13-11;1-5(2)8-7(10)3-6(4-14-8)9(11,12)13;1-6(2)7-8-4-3-5-9-7/h5-8,10H,4,9H2,1-3H3;4-7,10H,8-9H2,1-3H3,(H,14,15);5-6,8-9H,4,7H2,1-3H3;4-5,7-8H,6H2,1-3H3,(H,14,15);3-4,6-7H,5H2,1-2H3;3-5,7H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3;3-5H,1-2H3;3-6H,1-2H3.
What are the key properties of N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine?
N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine has a molecular weight of 2089.41 g/mol, XLogP of 34.42, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;7-chloro-2-(2-methylpropyl)-1,3-benzoxazole;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;3-methyl-N-[(4-methylphenyl)methyl]butanamide;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine is sourced from PubChem (CID 161218095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).