(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C15H19N3O3S2 — CID 91771287

IUPAC(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C15H19N3O3S2/c1-23(20,21)18-10-4-6-12(18)15(19)16-9-8-14-17-11-5-2-3-7-13(11)22-14/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyRKYZBFUPWLDTDJ-LBPRGKRZSA-N
MW353.47 g/mol
LogP1.38
Rot. Bonds5

About (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 91771287) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID91771287
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C15H19N3O3S2/c1-23(20,21)18-10-4-6-12(18)15(19)16-9-8-14-17-11-5-2-3-7-13(11)22-14/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyRKYZBFUPWLDTDJ-LBPRGKRZSA-N
XLogP1.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
N-[2-(1,3-benzothiazol-2-yl)ethyl]oxane-4-carboxamide
CID 51207996
N-[2-(2-methoxyphenyl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51073763
(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide
CID 118792152
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide
CID 78817131
1-methylsulfonyl-N-(2-quinolin-8-ylethyl)pyrrolidine-2-carboxamide
CID 53498297
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692173
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 78815665
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51305225
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide
CID 75402901
1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 71983569
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 55942529

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 91771287) is (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is RKYZBFUPWLDTDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-23(20,21)18-10-4-6-12(18)15(19)16-9-8-14-17-11-5-2-3-7-13(11)22-14/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,16,19)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91771287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).