N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

C27H23N3O4S2 — CID 3621326

IUPACN-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H23N3O4S2/c31-24(20-11-5-2-6-12-20)25-23(19-9-3-1-4-10-19)28-27(35-25)29-26(32)21-13-15-22(16-14-21)36(33,34)30-17-7-8-18-30/h1-6,9-16H,7-8,17-18H2,(H,28,29,32)
InChIKeyCZEOXJIFDSJPHM-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.08
Rot. Bonds7

About N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3621326) has the molecular formula C27H23N3O4S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3621326
Molecular FormulaC27H23N3O4S2
Molecular Weight517.63 g/mol
Exact Mass517.11
IUPAC NameN-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H23N3O4S2/c31-24(20-11-5-2-6-12-20)25-23(19-9-3-1-4-10-19)28-27(35-25)29-26(32)21-13-15-22(16-14-21)36(33,34)30-17-7-8-18-30/h1-6,9-16H,7-8,17-18H2,(H,28,29,32)
InChIKeyCZEOXJIFDSJPHM-UHFFFAOYSA-N
XLogP5.08
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3621326) is N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CZEOXJIFDSJPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S2/c31-24(20-11-5-2-6-12-20)25-23(19-9-3-1-4-10-19)28-27(35-25)29-26(32)21-13-15-22(16-14-21)36(33,34)30-17-7-8-18-30/h1-6,9-16H,7-8,17-18H2,(H,28,29,32).
What are the key properties of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 517.63 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3621326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).