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

C21H23N3O4S2 — CID 27376325

IUPAC(2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc2sc(N(Cc3ccccc3)C(=O)[C@H]3CCCN3S(C)(=O)=O)nc2c1
InChIInChI=1S/C21H23N3O4S2/c1-28-16-10-11-19-17(13-16)22-21(29-19)23(14-15-7-4-3-5-8-15)20(25)18-9-6-12-24(18)30(2,26)27/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/t18-/m1/s1
InChIKeyXFNYSXWWSCXONE-GOSISDBHSA-N
MW445.57 g/mol
LogP3.26
Rot. Bonds6

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

(2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 27376325) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID27376325
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name(2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc2sc(N(Cc3ccccc3)C(=O)[C@H]3CCCN3S(C)(=O)=O)nc2c1
InChIInChI=1S/C21H23N3O4S2/c1-28-16-10-11-19-17(13-16)22-21(29-19)23(14-15-7-4-3-5-8-15)20(25)18-9-6-12-24(18)30(2,26)27/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/t18-/m1/s1
InChIKeyXFNYSXWWSCXONE-GOSISDBHSA-N
XLogP3.26
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376331
N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925120
N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924922
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324457
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826563
N-benzyl-4-ethylsulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 18581952
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615785
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827985
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16828075
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41110024
(3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40775114
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966285

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide (CID 27376325) is (2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide is COc1ccc2sc(N(Cc3ccccc3)C(=O)[C@H]3CCCN3S(C)(=O)=O)nc2c1.
What is the InChIKey of (2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is XFNYSXWWSCXONE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-28-16-10-11-19-17(13-16)22-21(29-19)23(14-15-7-4-3-5-8-15)20(25)18-9-6-12-24(18)30(2,26)27/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 27376325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).