(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide

C20H16N6O3S3 — CID 51500405

About (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide

(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 51500405) has the molecular formula C20H16N6O3S3 and a molecular weight of 484.59 g/mol. Its IUPAC name is (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 51500405
• Molecular Formula: C20H16N6O3S3
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.04
• IUPAC Name: (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2nccs2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2nccs2)N1
• InChI: InChI=1S/C20H16N6O3S3/c1-11-15(17(28)26-20-23-5-8-31-20)16(13-3-2-6-29-13)12(9-21)18(24-11)32-10-14(27)25-19-22-4-7-30-19/h2-8,16,24H,10H2,1H3,(H,22,25,27)(H,23,26,28)/t16-/m1/s1
• InChIKey: YZUGRMVVDFPXAH-MRXNPFEDSA-N
• XLogP: 3.90
• TPSA: 132.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide (CID 51500405) is (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2nccs2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2nccs2)N1.

What is the InChIKey of (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide?

The InChIKey is YZUGRMVVDFPXAH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16N6O3S3/c1-11-15(17(28)26-20-23-5-8-31-20)16(13-3-2-6-29-13)12(9-21)18(24-11)32-10-14(27)25-19-22-4-7-30-19/h2-8,16,24H,10H2,1H3,(H,22,25,27)(H,23,26,28)/t16-/m1/s1.

What are the key properties of (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide?

(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51500405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).