N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide

C28H23N5O4S2 — CID 2953453

IUPACN-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C(C(=O)Nc3nc4ccccc4s3)=C(C)N2)cc1
InChIInChI=1S/C28H23N5O4S2/c1-16-24(26(35)33-28-32-20-6-3-4-8-22(20)39-28)25(21-7-5-13-37-21)19(14-29)27(30-16)38-15-23(34)31-17-9-11-18(36-2)12-10-17/h3-13,25,30H,15H2,1-2H3,(H,31,34)(H,32,33,35)
InChIKeyJMJKDRVUKMBQCG-UHFFFAOYSA-N
MW557.66 g/mol
LogP5.60
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 2953453) has the molecular formula C28H23N5O4S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide
PubChem CID2953453
Molecular FormulaC28H23N5O4S2
Molecular Weight557.66 g/mol
Exact Mass557.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C(C(=O)Nc3nc4ccccc4s3)=C(C)N2)cc1
InChIInChI=1S/C28H23N5O4S2/c1-16-24(26(35)33-28-32-20-6-3-4-8-22(20)39-28)25(21-7-5-13-37-21)19(14-29)27(30-16)38-15-23(34)31-17-9-11-18(36-2)12-10-17/h3-13,25,30H,15H2,1-2H3,(H,31,34)(H,32,33,35)
InChIKeyJMJKDRVUKMBQCG-UHFFFAOYSA-N
XLogP5.60
TPSA129.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 2953453) is N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide is COc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C(C(=O)Nc3nc4ccccc4s3)=C(C)N2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is JMJKDRVUKMBQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4S2/c1-16-24(26(35)33-28-32-20-6-3-4-8-22(20)39-28)25(21-7-5-13-37-21)19(14-29)27(30-16)38-15-23(34)31-17-9-11-18(36-2)12-10-17/h3-13,25,30H,15H2,1-2H3,(H,31,34)(H,32,33,35).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 2953453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).