N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide

C22H24N4O3S — CID 140544190

About N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide

N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 140544190) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
• PubChem CID: 140544190
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-c2ccc3c(c2)CNS3(=O)=O)cc1)NC(=O)C1CCCCN1
• InChI: InChI=1S/C22H24N4O3S/c23-13-19(26-22(27)20-3-1-2-10-24-20)11-15-4-6-16(7-5-15)17-8-9-21-18(12-17)14-25-30(21,28)29/h4-9,12,19-20,24-25H,1-3,10-11,14H2,(H,26,27)/t19-,20?/m0/s1
• InChIKey: ARAQEDNKKQZYCS-XJDOXCRVSA-N
• XLogP: 1.84
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide (CID 140544190) is N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide.

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

The canonical SMILES for N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)CNS3(=O)=O)cc1)NC(=O)C1CCCCN1.

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

The InChIKey is ARAQEDNKKQZYCS-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H24N4O3S/c23-13-19(26-22(27)20-3-1-2-10-24-20)11-15-4-6-16(7-5-15)17-8-9-21-18(12-17)14-25-30(21,28)29/h4-9,12,19-20,24-25H,1-3,10-11,14H2,(H,26,27)/t19-,20?/m0/s1.

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

N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 140544190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).