N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

C19H22N6O3S2 — CID 56576793

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (PubChem CID 56576793) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
• PubChem CID: 56576793
• Molecular Formula: C19H22N6O3S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.12
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
• SMILES: O=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
• InChI: InChI=1S/C19H22N6O3S2/c26-18(20-10-16-21-22-19(29)25(16)13-7-8-13)12-4-3-9-24(11-12)17-14-5-1-2-6-15(14)30(27,28)23-17/h1-2,5-6,12-13H,3-4,7-11H2,(H,20,26)(H,22,29)
• InChIKey: ZQODAYGHJXYZOY-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 112.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (CID 56576793) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.

What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

The InChIKey is ZQODAYGHJXYZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c26-18(20-10-16-21-22-19(29)25(16)13-7-8-13)12-4-3-9-24(11-12)17-14-5-1-2-6-15(14)30(27,28)23-17/h1-2,5-6,12-13H,3-4,7-11H2,(H,20,26)(H,22,29).

What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 56576793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).