N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide

C22H20Cl2N2O2S — CID 42908551

IUPACN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cccc(C(=O)N(CC2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1
InChIInChI=1S/C22H20Cl2N2O2S/c1-14-4-2-5-15(10-14)21(27)26(12-17-6-3-9-28-17)22-25-20(13-29-22)18-8-7-16(23)11-19(18)24/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3
InChIKeyDGLQNVGNGNFEHQ-UHFFFAOYSA-N
MW447.39 g/mol
LogP6.25
Rot. Bonds5

About N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42908551) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide
PubChem CID42908551
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cccc(C(=O)N(CC2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1
InChIInChI=1S/C22H20Cl2N2O2S/c1-14-4-2-5-15(10-14)21(27)26(12-17-6-3-9-28-17)22-25-20(13-29-22)18-8-7-16(23)11-19(18)24/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3
InChIKeyDGLQNVGNGNFEHQ-UHFFFAOYSA-N
XLogP6.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 97069352
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1176010
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 16563094
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 43024732
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(oxolan-2-ylmethoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 55754212
2-chloro-N-(oxolan-2-ylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173521
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3189646
4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 3189591
2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1175912
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1176007
4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 7124782
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 33366468

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide (CID 42908551) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide is Cc1cccc(C(=O)N(CC2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1.
What is the InChIKey of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is DGLQNVGNGNFEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c1-14-4-2-5-15(10-14)21(27)26(12-17-6-3-9-28-17)22-25-20(13-29-22)18-8-7-16(23)11-19(18)24/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3.
What are the key properties of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide?
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 447.39 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42908551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).