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

C25H28N4O3S — CID 143817087

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

(2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide (PubChem CID 143817087) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide
• PubChem CID: 143817087
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: (2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide
• SMILES: N#C[C@H](CCc1ccc(-c2ccc3sc(=O)n(CCO)c3c2)cc1)NC(=O)[C@@H]1CCCCN1
• InChI: InChI=1S/C25H28N4O3S/c26-16-20(28-24(31)21-3-1-2-12-27-21)10-6-17-4-7-18(8-5-17)19-9-11-23-22(15-19)29(13-14-30)25(32)33-23/h4-5,7-9,11,15,20-21,27,30H,1-3,6,10,12-14H2,(H,28,31)/t20-,21-/m0/s1
• InChIKey: APMVJBCDPLWNRT-SFTDATJTSA-N
• XLogP: 2.81
• TPSA: 107.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide (CID 143817087) is (2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide is N#C[C@H](CCc1ccc(-c2ccc3sc(=O)n(CCO)c3c2)cc1)NC(=O)[C@@H]1CCCCN1.

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

The InChIKey is APMVJBCDPLWNRT-SFTDATJTSA-N. The full InChI is InChI=1S/C25H28N4O3S/c26-16-20(28-24(31)21-3-1-2-12-27-21)10-6-17-4-7-18(8-5-17)19-9-11-23-22(15-19)29(13-14-30)25(32)33-23/h4-5,7-9,11,15,20-21,27,30H,1-3,6,10,12-14H2,(H,28,31)/t20-,21-/m0/s1.

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

(2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide is sourced from PubChem (CID 143817087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).