N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C25H25N3O5S2 — CID 16924922

IUPACN-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc2sc(N(Cc3ccco3)C(=O)C3CCCN3S(=O)(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C25H25N3O5S2/c1-17-7-10-20(11-8-17)35(30,31)28-13-3-6-22(28)24(29)27(16-19-5-4-14-33-19)25-26-21-15-18(32-2)9-12-23(21)34-25/h4-5,7-12,14-15,22H,3,6,13,16H2,1-2H3
InChIKeyHHOQBBJSQSICOL-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.59
Rot. Bonds7

About N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16924922) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16924922
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC NameN-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc2sc(N(Cc3ccco3)C(=O)C3CCCN3S(=O)(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C25H25N3O5S2/c1-17-7-10-20(11-8-17)35(30,31)28-13-3-6-22(28)24(29)27(16-19-5-4-14-33-19)25-26-21-15-18(32-2)9-12-23(21)34-25/h4-5,7-12,14-15,22H,3,6,13,16H2,1-2H3
InChIKeyHHOQBBJSQSICOL-UHFFFAOYSA-N
XLogP4.59
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925120
(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40922745
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925114
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)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925021
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863584
(2R)-N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376325
4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44949007
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44949199
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862703
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863530

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16924922) is N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is COc1ccc2sc(N(Cc3ccco3)C(=O)C3CCCN3S(=O)(=O)c3ccc(C)cc3)nc2c1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is HHOQBBJSQSICOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-17-7-10-20(11-8-17)35(30,31)28-13-3-6-22(28)24(29)27(16-19-5-4-14-33-19)25-26-21-15-18(32-2)9-12-23(21)34-25/h4-5,7-12,14-15,22H,3,6,13,16H2,1-2H3.
What are the key properties of N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16924922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).