1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

C29H33N3O3S — CID 4204291

IUPAC1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
SMILESCOc1ccc(CCn2c(-c3csc(-c4ccc(OC)cc4)n3)cc(C(=O)NCC(C)C)c2C)cc1
InChIInChI=1S/C29H33N3O3S/c1-19(2)17-30-28(33)25-16-27(26-18-36-29(31-26)22-8-12-24(35-5)13-9-22)32(20(25)3)15-14-21-6-10-23(34-4)11-7-21/h6-13,16,18-19H,14-15,17H2,1-5H3,(H,30,33)
InChIKeyWYGJIBCTPUPWBA-UHFFFAOYSA-N
MW503.67 g/mol
LogP6.23
Rot. Bonds10

About 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide (PubChem CID 4204291) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
PubChem CID4204291
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
SMILESCOc1ccc(CCn2c(-c3csc(-c4ccc(OC)cc4)n3)cc(C(=O)NCC(C)C)c2C)cc1
InChIInChI=1S/C29H33N3O3S/c1-19(2)17-30-28(33)25-16-27(26-18-36-29(31-26)22-8-12-24(35-5)13-9-22)32(20(25)3)15-14-21-6-10-23(34-4)11-7-21/h6-13,16,18-19H,14-15,17H2,1-5H3,(H,30,33)
InChIKeyWYGJIBCTPUPWBA-UHFFFAOYSA-N
XLogP6.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3643715
N-butan-2-yl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3831389
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4204599
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204596
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
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081993
N-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
N-butan-2-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
CID 3528962
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3871027
N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3765066

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide (CID 4204291) is 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide is COc1ccc(CCn2c(-c3csc(-c4ccc(OC)cc4)n3)cc(C(=O)NCC(C)C)c2C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
The InChIKey is WYGJIBCTPUPWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-19(2)17-30-28(33)25-16-27(26-18-36-29(31-26)22-8-12-24(35-5)13-9-22)32(20(25)3)15-14-21-6-10-23(34-4)11-7-21/h6-13,16,18-19H,14-15,17H2,1-5H3,(H,30,33).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide is sourced from PubChem (CID 4204291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).