(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C25H25N3O4S2 — CID 40922745

IUPAC(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2ccco2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C25H25N3O4S2/c1-17-7-10-20(11-8-17)34(30,31)28-13-3-6-22(28)24(29)27(16-19-5-4-14-32-19)25-26-21-12-9-18(2)15-23(21)33-25/h4-5,7-12,14-15,22H,3,6,13,16H2,1-2H3/t22-/m1/s1
InChIKeyATXGRKQHTVEJNA-JOCHJYFZSA-N
MW495.63 g/mol
LogP4.89
Rot. Bonds6

About (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 40922745) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID40922745
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Name(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2ccco2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C25H25N3O4S2/c1-17-7-10-20(11-8-17)34(30,31)28-13-3-6-22(28)24(29)27(16-19-5-4-14-32-19)25-26-21-12-9-18(2)15-23(21)33-25/h4-5,7-12,14-15,22H,3,6,13,16H2,1-2H3/t22-/m1/s1
InChIKeyATXGRKQHTVEJNA-JOCHJYFZSA-N
XLogP4.89
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924922
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925021
N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925120
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862703
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44949199
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827933
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827935
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925114
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935170
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925112
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827985

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 40922745) is (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2ccco2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ATXGRKQHTVEJNA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-17-7-10-20(11-8-17)34(30,31)28-13-3-6-22(28)24(29)27(16-19-5-4-14-32-19)25-26-21-12-9-18(2)15-23(21)33-25/h4-5,7-12,14-15,22H,3,6,13,16H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 40922745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).