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

C27H27N5O3S2 — CID 3698994

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

N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 3698994) has the molecular formula C27H27N5O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 3698994
• Molecular Formula: C27H27N5O3S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(=O)NC2CCCCC2)N1
• InChI: InChI=1S/C27H27N5O3S2/c1-16-23(25(34)32-27-31-19-10-5-6-12-21(19)37-27)24(20-11-7-13-35-20)18(14-28)26(29-16)36-15-22(33)30-17-8-3-2-4-9-17/h5-7,10-13,17,24,29H,2-4,8-9,15H2,1H3,(H,30,33)(H,31,32,34)
• InChIKey: HFYFOPHUNONTAS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 120.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 3698994) is N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(=O)NC2CCCCC2)N1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is HFYFOPHUNONTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S2/c1-16-23(25(34)32-27-31-19-10-5-6-12-21(19)37-27)24(20-11-7-13-35-20)18(14-28)26(29-16)36-15-22(33)30-17-8-3-2-4-9-17/h5-7,10-13,17,24,29H,2-4,8-9,15H2,1H3,(H,30,33)(H,31,32,34).

What are the key properties of N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 3698994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).