2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide

C18H19N5O3S2 — CID 90121945

IUPAC2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(Nc3cc(C(=O)NC4CCNC4)ccn3)sc2c1
InChIInChI=1S/C18H19N5O3S2/c1-28(25,26)13-2-3-14-15(9-13)27-18(22-14)23-16-8-11(4-7-20-16)17(24)21-12-5-6-19-10-12/h2-4,7-9,12,19H,5-6,10H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyOGFVFDMKUUWWQL-UHFFFAOYSA-N
MW417.52 g/mol
LogP1.93
Rot. Bonds5

About 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide

2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide (PubChem CID 90121945) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide
PubChem CID90121945
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(Nc3cc(C(=O)NC4CCNC4)ccn3)sc2c1
InChIInChI=1S/C18H19N5O3S2/c1-28(25,26)13-2-3-14-15(9-13)27-18(22-14)23-16-8-11(4-7-20-16)17(24)21-12-5-6-19-10-12/h2-4,7-9,12,19H,5-6,10H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyOGFVFDMKUUWWQL-UHFFFAOYSA-N
XLogP1.93
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-6-methyl-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 90121835
2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-methyl-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 90121735
3-methylsulfonyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428145
2-(methanesulfonamidomethyl)-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 112530815
2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylic acid
CID 29277301
N-[(3S)-pyrrolidin-3-yl]quinoline-6-carboxamide
CID 79688925
N-cyclopropyl-2-[(2-methylpyrazol-3-yl)amino]-1,3-benzothiazole-6-carboxamide
CID 117081502
N-(azetidin-3-yl)-3-methylsulfonylbenzamide
CID 66186520
2-(acetamidomethyl)-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 112530809
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746
1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide?
The IUPAC name of 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide (CID 90121945) is 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide?
The canonical SMILES for 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide is CS(=O)(=O)c1ccc2nc(Nc3cc(C(=O)NC4CCNC4)ccn3)sc2c1.
What is the InChIKey of 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide?
The InChIKey is OGFVFDMKUUWWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-28(25,26)13-2-3-14-15(9-13)27-18(22-14)23-16-8-11(4-7-20-16)17(24)21-12-5-6-19-10-12/h2-4,7-9,12,19H,5-6,10H2,1H3,(H,21,24)(H,20,22,23).
What are the key properties of 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide?
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide is sourced from PubChem (CID 90121945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).