(3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C19H24N4O2S — CID 97267996

IUPAC(3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1nc(CCCNC(=O)[C@H]2CC(=O)N(Cc3ccncc3)C2)sc1C
InChIInChI=1S/C19H24N4O2S/c1-13-14(2)26-17(22-13)4-3-7-21-19(25)16-10-18(24)23(12-16)11-15-5-8-20-9-6-15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyDFQHQGXDGWCIOP-INIZCTEOSA-N
MW372.49 g/mol
LogP2.25
Rot. Bonds7

About (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

(3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 97267996) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID97267996
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name(3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1nc(CCCNC(=O)[C@H]2CC(=O)N(Cc3ccncc3)C2)sc1C
InChIInChI=1S/C19H24N4O2S/c1-13-14(2)26-17(22-13)4-3-7-21-19(25)16-10-18(24)23(12-16)11-15-5-8-20-9-6-15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyDFQHQGXDGWCIOP-INIZCTEOSA-N
XLogP2.25
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.25
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

(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 97286304
5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 72854717
(3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-6-oxopiperidine-3-carboxamide
CID 97119377
N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 74234232
(3R)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 97192188
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 131945376
N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 72936643
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017903
(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide
CID 97110470
N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72886612
1-benzyl-N-[3-(methylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 119431391
N-[3-(dimethylamino)propyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78781061

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 97267996) is (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is Cc1nc(CCCNC(=O)[C@H]2CC(=O)N(Cc3ccncc3)C2)sc1C.
What is the InChIKey of (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is DFQHQGXDGWCIOP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-13-14(2)26-17(22-13)4-3-7-21-19(25)16-10-18(24)23(12-16)11-15-5-8-20-9-6-15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97267996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).