1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one

C20H24N6O3S — CID 135975877

About 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one

1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (PubChem CID 135975877) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
• PubChem CID: 135975877
• Molecular Formula: C20H24N6O3S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.16
• IUPAC Name: 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
• SMILES: O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCC(c2nc(C3CC3)n[nH]2)CC1
• InChI: InChI=1S/C20H24N6O3S/c27-17(7-10-21-20-15-3-1-2-4-16(15)30(28,29)25-20)26-11-8-14(9-12-26)19-22-18(23-24-19)13-5-6-13/h1-4,13-14H,5-12H2,(H,21,25)(H,22,23,24)
• InChIKey: UEYCBFKTGSHMHC-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 120.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?

The IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (CID 135975877) is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one.

What is the SMILES notation for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?

The canonical SMILES for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCC(c2nc(C3CC3)n[nH]2)CC1.

What is the InChIKey of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?

The InChIKey is UEYCBFKTGSHMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c27-17(7-10-21-20-15-3-1-2-4-16(15)30(28,29)25-20)26-11-8-14(9-12-26)19-22-18(23-24-19)13-5-6-13/h1-4,13-14H,5-12H2,(H,21,25)(H,22,23,24).

What are the key properties of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?

1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one has a molecular weight of 428.52 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is sourced from PubChem (CID 135975877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).