2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide

C33H36ClN3OS — CID 5029300

IUPAC2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCCC1)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C33H36ClN3OS/c34-28-16-10-11-25(21-28)22-37(20-19-30(26-12-4-1-5-13-26)27-14-6-2-7-15-27)23-32-36-31(24-39-32)33(38)35-29-17-8-3-9-18-29/h1-2,4-7,10-16,21,24,29-30H,3,8-9,17-20,22-23H2,(H,35,38)
InChIKeyMADNWOJEOJNULB-UHFFFAOYSA-N
MW558.19 g/mol
LogP8.08
Rot. Bonds11

About 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide

2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide (PubChem CID 5029300) has the molecular formula C33H36ClN3OS and a molecular weight of 558.19 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
PubChem CID5029300
Molecular FormulaC33H36ClN3OS
Molecular Weight558.19 g/mol
Exact Mass557.23
IUPAC Name2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCCC1)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C33H36ClN3OS/c34-28-16-10-11-25(21-28)22-37(20-19-30(26-12-4-1-5-13-26)27-14-6-2-7-15-27)23-32-36-31(24-39-32)33(38)35-29-17-8-3-9-18-29/h1-2,4-7,10-16,21,24,29-30H,3,8-9,17-20,22-23H2,(H,35,38)
InChIKeyMADNWOJEOJNULB-UHFFFAOYSA-N
XLogP8.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.19
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 42780781
N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3924207
2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 42665314
1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 158964723
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1031891
N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4040671
N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1032454
(2R)-2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595238
2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3962457
(2R)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100576064
2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 133196589
2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 124612387

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide (CID 5029300) is 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide is O=C(NC1CCCCC1)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
The InChIKey is MADNWOJEOJNULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3OS/c34-28-16-10-11-25(21-28)22-37(20-19-30(26-12-4-1-5-13-26)27-14-6-2-7-15-27)23-32-36-31(24-39-32)33(38)35-29-17-8-3-9-18-29/h1-2,4-7,10-16,21,24,29-30H,3,8-9,17-20,22-23H2,(H,35,38).
What are the key properties of 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide?
2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide has a molecular weight of 558.19 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5029300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).