(2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C18H22N4O2S — CID 58208726

IUPAC(2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2)s1
InChIInChI=1S/C18H22N4O2S/c1-2-7-14(23)20-18-21-15(12-8-4-3-5-9-12)17(25-18)22-16(24)13-10-6-11-19-13/h3-5,8-9,13,19H,2,6-7,10-11H2,1H3,(H,22,24)(H,20,21,23)/t13-/m0/s1
InChIKeyHOIIARPGKRFLHB-ZDUSSCGKSA-N
MW358.47 g/mol
LogP3.24
Rot. Bonds6

About (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 58208726) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID58208726
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2)s1
InChIInChI=1S/C18H22N4O2S/c1-2-7-14(23)20-18-21-15(12-8-4-3-5-9-12)17(25-18)22-16(24)13-10-6-11-19-13/h3-5,8-9,13,19H,2,6-7,10-11H2,1H3,(H,22,24)(H,20,21,23)/t13-/m0/s1
InChIKeyHOIIARPGKRFLHB-ZDUSSCGKSA-N
XLogP3.24
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 58208726) is (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2)s1.
What is the InChIKey of (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is HOIIARPGKRFLHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-2-7-14(23)20-18-21-15(12-8-4-3-5-9-12)17(25-18)22-16(24)13-10-6-11-19-13/h3-5,8-9,13,19H,2,6-7,10-11H2,1H3,(H,22,24)(H,20,21,23)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).