(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C21H22N4O2S — CID 97286304

IUPAC(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCc1nc2ccccc2s1)[C@@H]1CC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C21H22N4O2S/c26-20-12-16(14-25(20)13-15-7-10-22-11-8-15)21(27)23-9-3-6-19-24-17-4-1-2-5-18(17)28-19/h1-2,4-5,7-8,10-11,16H,3,6,9,12-14H2,(H,23,27)/t16-/m1/s1
InChIKeyWFWKRZREIVVHNT-MRXNPFEDSA-N
MW394.50 g/mol
LogP2.79
Rot. Bonds7

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

(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 97286304) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID97286304
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCc1nc2ccccc2s1)[C@@H]1CC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C21H22N4O2S/c26-20-12-16(14-25(20)13-15-7-10-22-11-8-15)21(27)23-9-3-6-19-24-17-4-1-2-5-18(17)28-19/h1-2,4-5,7-8,10-11,16H,3,6,9,12-14H2,(H,23,27)/t16-/m1/s1
InChIKeyWFWKRZREIVVHNT-MRXNPFEDSA-N
XLogP2.79
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.79
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

(3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 97267996
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 72936643
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 131945376
N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 74234232
5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 72854717
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017903
1-benzyl-N-[3-(methylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 119431391
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 3536846
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94068394
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 97286304) is (3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCCCc1nc2ccccc2s1)[C@@H]1CC(=O)N(Cc2ccncc2)C1.
What is the InChIKey of (3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is WFWKRZREIVVHNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20-12-16(14-25(20)13-15-7-10-22-11-8-15)21(27)23-9-3-6-19-24-17-4-1-2-5-18(17)28-19/h1-2,4-5,7-8,10-11,16H,3,6,9,12-14H2,(H,23,27)/t16-/m1/s1.
What are the key properties of (3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97286304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).