(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C20H20N4O2S — CID 97210504

IUPAC(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)[C@H]1CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C20H20N4O2S/c1-23(13-18-22-16-6-2-3-7-17(16)27-18)20(26)15-9-19(25)24(12-15)11-14-5-4-8-21-10-14/h2-8,10,15H,9,11-13H2,1H3/t15-/m0/s1
InChIKeyKSPKVGINIFKKOL-HNNXBMFYSA-N
MW380.47 g/mol
LogP2.70
Rot. Bonds5

About (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 97210504) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID97210504
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)[C@H]1CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C20H20N4O2S/c1-23(13-18-22-16-6-2-3-7-17(16)27-18)20(26)15-9-19(25)24(12-15)11-14-5-4-8-21-10-14/h2-8,10,15H,9,11-13H2,1H3/t15-/m0/s1
InChIKeyKSPKVGINIFKKOL-HNNXBMFYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 94097425
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 53498759
1-benzyl-N-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 78770918
N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72936014
N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72866827
(3R)-N-methyl-5-oxo-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 96577692
(3R)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97207374
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
(3R)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97276315
N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(thian-4-yl)pyrrolidine-3-carboxamide
CID 72873471
(3R)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97192154
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46422767

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 97210504) is (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is CN(Cc1nc2ccccc2s1)C(=O)[C@H]1CC(=O)N(Cc2cccnc2)C1.
What is the InChIKey of (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is KSPKVGINIFKKOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-23(13-18-22-16-6-2-3-7-17(16)27-18)20(26)15-9-19(25)24(12-15)11-14-5-4-8-21-10-14/h2-8,10,15H,9,11-13H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97210504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).