N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide

C30H33N3O2S — CID 134082484

IUPACN-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2nc(-c3cc(C(=O)N(C)Cc4ccccc4)c(C)n3C3CCCCC3)cs2)cc1
InChIInChI=1S/C30H33N3O2S/c1-21-26(30(34)32(2)19-22-10-6-4-7-11-22)18-28(33(21)24-12-8-5-9-13-24)27-20-36-29(31-27)23-14-16-25(35-3)17-15-23/h4,6-7,10-11,14-18,20,24H,5,8-9,12-13,19H2,1-3H3
InChIKeyYXWMMDFGUWYHQJ-UHFFFAOYSA-N
MW499.68 g/mol
LogP7.37
Rot. Bonds7

About N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide

N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide (PubChem CID 134082484) has the molecular formula C30H33N3O2S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide
PubChem CID134082484
Molecular FormulaC30H33N3O2S
Molecular Weight499.68 g/mol
Exact Mass499.23
IUPAC NameN-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2nc(-c3cc(C(=O)N(C)Cc4ccccc4)c(C)n3C3CCCCC3)cs2)cc1
InChIInChI=1S/C30H33N3O2S/c1-21-26(30(34)32(2)19-22-10-6-4-7-11-22)18-28(33(21)24-12-8-5-9-13-24)27-20-36-29(31-27)23-14-16-25(35-3)17-15-23/h4,6-7,10-11,14-18,20,24H,5,8-9,12-13,19H2,1-3H3
InChIKeyYXWMMDFGUWYHQJ-UHFFFAOYSA-N
XLogP7.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide (CID 134082484) is N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide is COc1ccc(-c2nc(-c3cc(C(=O)N(C)Cc4ccccc4)c(C)n3C3CCCCC3)cs2)cc1.
What is the InChIKey of N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide?
The InChIKey is YXWMMDFGUWYHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2S/c1-21-26(30(34)32(2)19-22-10-6-4-7-11-22)18-28(33(21)24-12-8-5-9-13-24)27-20-36-29(31-27)23-14-16-25(35-3)17-15-23/h4,6-7,10-11,14-18,20,24H,5,8-9,12-13,19H2,1-3H3.
What are the key properties of N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide?
N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide has a molecular weight of 499.68 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 134082484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).