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

C88H108Cl4F7N9O4S3 — CID 158964967

IUPACN-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine
SMILESCC(C)CC(=O)NCc1ccc(Cl)cc1.CC(C)Cc1nc2cc(C(F)(F)F)ccc2s1.CC(C)Cc1nc2cc(Cl)ccc2s1.CC(C)c1ncc(C(F)(F)F)cc1Cl.CC(C)c1ncccn1.CCN(C(=O)CC(C)C)c1ccc(F)cc1.COc1ccc2nc(CC(C)C)sc2c1.Cc1ccc(NC(=O)CC(C)C)c(Cl)c1
InChIInChI=1S/C13H18FNO.2C12H16ClNO.C12H12F3NS.C12H15NOS.C11H12ClNS.C9H9ClF3N.C7H10N2/c1-4-15(13(16)9-10(2)3)12-7-5-11(14)6-8-12;1-8(2)6-12(15)14-11-5-4-9(3)7-10(11)13;1-9(2)7-12(15)14-8-10-3-5-11(13)6-4-10;1-7(2)5-11-16-9-6-8(12(13,14)15)3-4-10(9)17-11;1-8(2)6-12-13-10-5-4-9(14-3)7-11(10)15-12;1-7(2)5-11-13-9-6-8(12)3-4-10(9)14-11;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;4-5,7-8H,6H2,1-3H3,(H,14,15);3-6,9H,7-8H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;4-5,7-8H,6H2,1-3H3;3-4,6-7H,5H2,1-2H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyJNBWQBAFZNWRDA-UHFFFAOYSA-N
MW1726.89 g/mol
LogP27.50
Rot. Bonds20

About N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;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;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine (PubChem CID 158964967) has the molecular formula C88H108Cl4F7N9O4S3 and a molecular weight of 1726.89 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;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;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine
PubChem CID158964967
Molecular FormulaC88H108Cl4F7N9O4S3
Molecular Weight1726.89 g/mol
Exact Mass1723.63
IUPAC NameN-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine
SMILESCC(C)CC(=O)NCc1ccc(Cl)cc1.CC(C)Cc1nc2cc(C(F)(F)F)ccc2s1.CC(C)Cc1nc2cc(Cl)ccc2s1.CC(C)c1ncc(C(F)(F)F)cc1Cl.CC(C)c1ncccn1.CCN(C(=O)CC(C)C)c1ccc(F)cc1.COc1ccc2nc(CC(C)C)sc2c1.Cc1ccc(NC(=O)CC(C)C)c(Cl)c1
InChIInChI=1S/C13H18FNO.2C12H16ClNO.C12H12F3NS.C12H15NOS.C11H12ClNS.C9H9ClF3N.C7H10N2/c1-4-15(13(16)9-10(2)3)12-7-5-11(14)6-8-12;1-8(2)6-12(15)14-11-5-4-9(3)7-10(11)13;1-9(2)7-12(15)14-8-10-3-5-11(13)6-4-10;1-7(2)5-11-16-9-6-8(12(13,14)15)3-4-10(9)17-11;1-8(2)6-12-13-10-5-4-9(14-3)7-11(10)15-12;1-7(2)5-11-13-9-6-8(12)3-4-10(9)14-11;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;4-5,7-8H,6H2,1-3H3,(H,14,15);3-6,9H,7-8H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;4-5,7-8H,6H2,1-3H3;3-4,6-7H,5H2,1-2H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyJNBWQBAFZNWRDA-UHFFFAOYSA-N
XLogP27.50
TPSA165.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.89
LogP ≤ 527.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Related Compounds

4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 87564679
2-(2-chloro-4-fluoroanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 26437643
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
CID 127028892
N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 877839
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 88743587
2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 159599637
N-[2-methyl-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]acetamide
CID 18932173
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 71767152
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2370003
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
1-(2-chloro-4-methylphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 86986628
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;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;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine (CID 158964967) is N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;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;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;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;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine is CC(C)CC(=O)NCc1ccc(Cl)cc1.CC(C)Cc1nc2cc(C(F)(F)F)ccc2s1.CC(C)Cc1nc2cc(Cl)ccc2s1.CC(C)c1ncc(C(F)(F)F)cc1Cl.CC(C)c1ncccn1.CCN(C(=O)CC(C)C)c1ccc(F)cc1.COc1ccc2nc(CC(C)C)sc2c1.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;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine?
The InChIKey is JNBWQBAFZNWRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO.2C12H16ClNO.C12H12F3NS.C12H15NOS.C11H12ClNS.C9H9ClF3N.C7H10N2/c1-4-15(13(16)9-10(2)3)12-7-5-11(14)6-8-12;1-8(2)6-12(15)14-11-5-4-9(3)7-10(11)13;1-9(2)7-12(15)14-8-10-3-5-11(13)6-4-10;1-7(2)5-11-16-9-6-8(12(13,14)15)3-4-10(9)17-11;1-8(2)6-12-13-10-5-4-9(14-3)7-11(10)15-12;1-7(2)5-11-13-9-6-8(12)3-4-10(9)14-11;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;4-5,7-8H,6H2,1-3H3,(H,14,15);3-6,9H,7-8H2,1-2H3,(H,14,15);3-4,6-7H,5H2,1-2H3;4-5,7-8H,6H2,1-3H3;3-4,6-7H,5H2,1-2H3;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;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;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;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine has a molecular weight of 1726.89 g/mol, XLogP of 27.50, 20 rotatable bonds, 2 hydrogen bond donors, and 13 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;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine is sourced from PubChem (CID 158964967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).