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

C27H20FN5O3S2 — CID 94856876

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

(4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 94856876) has the molecular formula C27H20FN5O3S2 and a molecular weight of 545.62 g/mol. Its IUPAC name is (4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 94856876
• Molecular Formula: C27H20FN5O3S2
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.10
• IUPAC Name: (4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2nc3ccccc3s2)N1
• InChI: InChI=1S/C27H20FN5O3S2/c1-15-23(25(35)31-17-10-8-16(28)9-11-17)24(20-6-4-12-36-20)18(13-29)26(30-15)37-14-22(34)33-27-32-19-5-2-3-7-21(19)38-27/h2-12,24,30H,14H2,1H3,(H,31,35)(H,32,33,34)/t24-/m0/s1
• InChIKey: NRMMXSRJDZMUQV-DEOSSOPVSA-N
• XLogP: 5.73
• TPSA: 120.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 94856876) is (4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2nc3ccccc3s2)N1.

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

The InChIKey is NRMMXSRJDZMUQV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H20FN5O3S2/c1-15-23(25(35)31-17-10-8-16(28)9-11-17)24(20-6-4-12-36-20)18(13-29)26(30-15)37-14-22(34)33-27-32-19-5-2-3-7-21(19)38-27/h2-12,24,30H,14H2,1H3,(H,31,35)(H,32,33,34)/t24-/m0/s1.

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

(4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 94856876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).