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

C28H31N3O2S — CID 3811364

IUPACN-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccccc3)n2)n(CCc2ccc(OC)cc2)c1C
InChIInChI=1S/C28H31N3O2S/c1-4-5-16-29-27(32)24-18-26(25-19-34-28(30-25)22-9-7-6-8-10-22)31(20(24)2)17-15-21-11-13-23(33-3)14-12-21/h6-14,18-19H,4-5,15-17H2,1-3H3,(H,29,32)
InChIKeyLKYVLQQPFMZCPU-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.37
Rot. Bonds10

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

N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3811364) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID3811364
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC NameN-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccccc3)n2)n(CCc2ccc(OC)cc2)c1C
InChIInChI=1S/C28H31N3O2S/c1-4-5-16-29-27(32)24-18-26(25-19-34-28(30-25)22-9-7-6-8-10-22)31(20(24)2)17-15-21-11-13-23(33-3)14-12-21/h6-14,18-19H,4-5,15-17H2,1-3H3,(H,29,32)
InChIKeyLKYVLQQPFMZCPU-UHFFFAOYSA-N
XLogP6.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204291
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081993
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-butan-2-yl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3831389
N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3680245
1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3690278
N-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3643715
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861
1-[2-(4-bromophenyl)ethyl]-N-decyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 22387686
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5158390
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3856621

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3811364) is N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2csc(-c3ccccc3)n2)n(CCc2ccc(OC)cc2)c1C.
What is the InChIKey of N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is LKYVLQQPFMZCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-4-5-16-29-27(32)24-18-26(25-19-34-28(30-25)22-9-7-6-8-10-22)31(20(24)2)17-15-21-11-13-23(33-3)14-12-21/h6-14,18-19H,4-5,15-17H2,1-3H3,(H,29,32).
What are the key properties of N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 473.64 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3811364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).