[1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate

C33H45N3O4S — CID 69291326

IUPAC[1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate
SMILESCOc1ccc(-c2nc(-c3cc(OC(=O)NCC4C(C)C(O)CCC4(C)C)c(C)n3CC3CCCCC3)cs2)cc1
InChIInChI=1S/C33H45N3O4S/c1-21-26(33(3,4)16-15-29(21)37)18-34-32(38)40-30-17-28(36(22(30)2)19-23-9-7-6-8-10-23)27-20-41-31(35-27)24-11-13-25(39-5)14-12-24/h11-14,17,20-21,23,26,29,37H,6-10,15-16,18-19H2,1-5H3,(H,34,38)
InChIKeyZFHRTWVOQPRWCT-UHFFFAOYSA-N
MW579.81 g/mol
LogP7.70
Rot. Bonds8

About [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate

[1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate (PubChem CID 69291326) has the molecular formula C33H45N3O4S and a molecular weight of 579.81 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name[1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate
PubChem CID69291326
Molecular FormulaC33H45N3O4S
Molecular Weight579.81 g/mol
Exact Mass579.31
IUPAC Name[1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate
SMILESCOc1ccc(-c2nc(-c3cc(OC(=O)NCC4C(C)C(O)CCC4(C)C)c(C)n3CC3CCCCC3)cs2)cc1
InChIInChI=1S/C33H45N3O4S/c1-21-26(33(3,4)16-15-29(21)37)18-34-32(38)40-30-17-28(36(22(30)2)19-23-9-7-6-8-10-23)27-20-41-31(35-27)24-11-13-25(39-5)14-12-24/h11-14,17,20-21,23,26,29,37H,6-10,15-16,18-19H2,1-5H3,(H,34,38)
InChIKeyZFHRTWVOQPRWCT-UHFFFAOYSA-N
XLogP7.70
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740241
1-(cyclohexylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081994
N-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4989912
N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3765066
1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3862445
butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid
CID 161041506
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 5158392
N-(cyclohexylmethyl)-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3679814
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3871027
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3643715
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 3834283

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate (CID 69291326) is [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate is COc1ccc(-c2nc(-c3cc(OC(=O)NCC4C(C)C(O)CCC4(C)C)c(C)n3CC3CCCCC3)cs2)cc1.
What is the InChIKey of [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is ZFHRTWVOQPRWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4S/c1-21-26(33(3,4)16-15-29(21)37)18-34-32(38)40-30-17-28(36(22(30)2)19-23-9-7-6-8-10-23)27-20-41-31(35-27)24-11-13-25(39-5)14-12-24/h11-14,17,20-21,23,26,29,37H,6-10,15-16,18-19H2,1-5H3,(H,34,38).
What are the key properties of [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate?
[1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 579.81 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl] N-[(5-hydroxy-2,2,6-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 69291326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).