1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide

C29H28N4O2S — CID 108770425

IUPAC1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide
SMILESCCCCc1ccc(N2CC(C(=O)Nc3cccc(-c4csc(-c5ccccn5)n4)c3)CC2=O)cc1
InChIInChI=1S/C29H28N4O2S/c1-2-3-7-20-11-13-24(14-12-20)33-18-22(17-27(33)34)28(35)31-23-9-6-8-21(16-23)26-19-36-29(32-26)25-10-4-5-15-30-25/h4-6,8-16,19,22H,2-3,7,17-18H2,1H3,(H,31,35)
InChIKeyPVFJIHHASWPWMO-UHFFFAOYSA-N
MW496.64 g/mol
LogP6.21
Rot. Bonds8

About 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide

1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 108770425) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide
PubChem CID108770425
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Name1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide
SMILESCCCCc1ccc(N2CC(C(=O)Nc3cccc(-c4csc(-c5ccccn5)n4)c3)CC2=O)cc1
InChIInChI=1S/C29H28N4O2S/c1-2-3-7-20-11-13-24(14-12-20)33-18-22(17-27(33)34)28(35)31-23-9-6-8-21(16-23)26-19-36-29(32-26)25-10-4-5-15-30-25/h4-6,8-16,19,22H,2-3,7,17-18H2,1H3,(H,31,35)
InChIKeyPVFJIHHASWPWMO-UHFFFAOYSA-N
XLogP6.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
CID 108748401
1-(4-butylphenyl)-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 23905377
N-(4-butylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3107620
5-oxo-1-phenyl-N-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxamide
CID 110624904
(3S)-N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 122285105
(3S)-N-(3-ethylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7935157
1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide
CID 108810582
1-(4-butylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47160631
1-(4-ethoxyphenyl)-5-oxo-N-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidine-3-carboxamide
CID 46601977
1-(4-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 3116947
N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyridine-2-carboxamide
CID 108748434
1-(4-ethylphenyl)-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3155517

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide (CID 108770425) is 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide is CCCCc1ccc(N2CC(C(=O)Nc3cccc(-c4csc(-c5ccccn5)n4)c3)CC2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is PVFJIHHASWPWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-2-3-7-20-11-13-24(14-12-20)33-18-22(17-27(33)34)28(35)31-23-9-6-8-21(16-23)26-19-36-29(32-26)25-10-4-5-15-30-25/h4-6,8-16,19,22H,2-3,7,17-18H2,1H3,(H,31,35).
What are the key properties of 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide?
1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-oxo-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 108770425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).