(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide

C22H25N3O3S2 — CID 27376331

IUPAC(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)[C@H]3CCCN3S(C)(=O)=O)nc2c1C
InChIInChI=1S/C22H25N3O3S2/c1-15-11-12-19-20(16(15)2)23-22(29-19)24(14-17-8-5-4-6-9-17)21(26)18-10-7-13-25(18)30(3,27)28/h4-6,8-9,11-12,18H,7,10,13-14H2,1-3H3/t18-/m1/s1
InChIKeyGNPJWPRFAXFWJN-GOSISDBHSA-N
MW443.59 g/mol
LogP3.87
Rot. Bonds5

About (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide

(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 27376331) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID27376331
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)[C@H]3CCCN3S(C)(=O)=O)nc2c1C
InChIInChI=1S/C22H25N3O3S2/c1-15-11-12-19-20(16(15)2)23-22(29-19)24(14-17-8-5-4-6-9-17)21(26)18-10-7-13-25(18)30(3,27)28/h4-6,8-9,11-12,18H,7,10,13-14H2,1-3H3/t18-/m1/s1
InChIKeyGNPJWPRFAXFWJN-GOSISDBHSA-N
XLogP3.87
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16831077
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826543
(2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376325
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16828075
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827902
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831811
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826586
N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 43989969
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43966915
N-[1-[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37471025
(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 124728193
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 86883018

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide (CID 27376331) is (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide is Cc1ccc2sc(N(Cc3ccccc3)C(=O)[C@H]3CCCN3S(C)(=O)=O)nc2c1C.
What is the InChIKey of (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is GNPJWPRFAXFWJN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15-11-12-19-20(16(15)2)23-22(29-19)24(14-17-8-5-4-6-9-17)21(26)18-10-7-13-25(18)30(3,27)28/h4-6,8-9,11-12,18H,7,10,13-14H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 27376331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).