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

C24H20N4O2S — CID 51696132

IUPAC(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)N(Cc2cccnc2)c2nc3ccccc3s2)CN1c1ccccc1
InChIInChI=1S/C24H20N4O2S/c29-22-13-18(16-27(22)19-8-2-1-3-9-19)23(30)28(15-17-7-6-12-25-14-17)24-26-20-10-4-5-11-21(20)31-24/h1-12,14,18H,13,15-16H2/t18-/m0/s1
InChIKeyLEONGJBKVRBKRD-SFHVURJKSA-N
MW428.52 g/mol
LogP4.28
Rot. Bonds5

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

(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 51696132) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID51696132
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)N(Cc2cccnc2)c2nc3ccccc3s2)CN1c1ccccc1
InChIInChI=1S/C24H20N4O2S/c29-22-13-18(16-27(22)19-8-2-1-3-9-19)23(30)28(15-17-7-6-12-25-14-17)24-26-20-10-4-5-11-21(20)31-24/h1-12,14,18H,13,15-16H2/t18-/m0/s1
InChIKeyLEONGJBKVRBKRD-SFHVURJKSA-N
XLogP4.28
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 43966857
N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42905531
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43961566
N-(1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 7597482
N-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
CID 43967332
N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 46569591
(3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 51696135
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97210504
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 2115355
N-benzyl-5-oxo-N-propan-2-yl-1-pyridin-3-ylpyrrolidine-3-carboxamide
CID 110684524
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43968066

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 51696132) is (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)N(Cc2cccnc2)c2nc3ccccc3s2)CN1c1ccccc1.
What is the InChIKey of (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is LEONGJBKVRBKRD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-22-13-18(16-27(22)19-8-2-1-3-9-19)23(30)28(15-17-7-6-12-25-14-17)24-26-20-10-4-5-11-21(20)31-24/h1-12,14,18H,13,15-16H2/t18-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 4.28, 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-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51696132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).