(3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

C21H25N5O3S2 — CID 26006093

About (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

(3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (PubChem CID 26006093) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
• PubChem CID: 26006093
• Molecular Formula: C21H25N5O3S2
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.14
• IUPAC Name: (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
• SMILES: O=C(Nc1nnc(C2CCCCC2)s1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
• InChI: InChI=1S/C21H25N5O3S2/c27-19(22-21-24-23-20(30-21)14-7-2-1-3-8-14)15-9-6-12-26(13-15)18-16-10-4-5-11-17(16)31(28,29)25-18/h4-5,10-11,14-15H,1-3,6-9,12-13H2,(H,22,24,27)/t15-/m0/s1
• InChIKey: CTUFOAVLPDENIT-HNNXBMFYSA-N
• XLogP: 3.39
• TPSA: 104.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (CID 26006093) is (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is O=C(Nc1nnc(C2CCCCC2)s1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.

What is the InChIKey of (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

The InChIKey is CTUFOAVLPDENIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c27-19(22-21-24-23-20(30-21)14-7-2-1-3-8-14)15-9-6-12-26(13-15)18-16-10-4-5-11-17(16)31(28,29)25-18/h4-5,10-11,14-15H,1-3,6-9,12-13H2,(H,22,24,27)/t15-/m0/s1.

What are the key properties of (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

(3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 26006093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).