(2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide

C24H26N4O2S — CID 143817107

About (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide (PubChem CID 143817107) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide
• PubChem CID: 143817107
• Molecular Formula: C24H26N4O2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.18
• IUPAC Name: (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide
• SMILES: Cn1c(=O)sc2ccc(-c3ccc(CC[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)cc21
• InChI: InChI=1S/C24H26N4O2S/c1-28-21-14-18(10-12-22(21)31-24(28)30)17-8-5-16(6-9-17)7-11-19(15-25)27-23(29)20-4-2-3-13-26-20/h5-6,8-10,12,14,19-20,26H,2-4,7,11,13H2,1H3,(H,27,29)/t19-,20-/m0/s1
• InChIKey: LFFBWINUWKGOCB-PMACEKPBSA-N
• XLogP: 3.35
• TPSA: 86.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide (CID 143817107) is (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide is Cn1c(=O)sc2ccc(-c3ccc(CC[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)cc21.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide?

The InChIKey is LFFBWINUWKGOCB-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-28-21-14-18(10-12-22(21)31-24(28)30)17-8-5-16(6-9-17)7-11-19(15-25)27-23(29)20-4-2-3-13-26-20/h5-6,8-10,12,14,19-20,26H,2-4,7,11,13H2,1H3,(H,27,29)/t19-,20-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide?

(2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide is sourced from PubChem (CID 143817107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).