N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride

C25H31ClN8O3S3 — CID 67487965

About N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride

N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride (PubChem CID 67487965) has the molecular formula C25H31ClN8O3S3 and a molecular weight of 623.23 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride
• PubChem CID: 67487965
• Molecular Formula: C25H31ClN8O3S3
• Molecular Weight: 623.23 g/mol
• Exact Mass: 622.14
• IUPAC Name: N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride
• SMILES: Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC1=CN(C2CCN(S(=O)(=O)N(C)C)CC2)NS1.Cl
• InChI: InChI=1S/C25H30N8O3S3.ClH/c1-18-21(7-6-12-26-18)36-22-15-20(37-23-8-4-5-11-27-23)16-28-25(22)29-24-17-33(30-38-24)19-9-13-32(14-10-19)39(34,35)31(2)3;/h4-8,11-12,15-17,19,30H,9-10,13-14H2,1-3H3,(H,28,29);1H
• InChIKey: JDGZBFJLEVKCRY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.23
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride?

The IUPAC name of N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride (CID 67487965) is N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride.

What is the SMILES notation for N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride?

The canonical SMILES for N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride is Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC1=CN(C2CCN(S(=O)(=O)N(C)C)CC2)NS1.Cl.

What is the InChIKey of N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride?

The InChIKey is JDGZBFJLEVKCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S3.ClH/c1-18-21(7-6-12-26-18)36-22-15-20(37-23-8-4-5-11-27-23)16-28-25(22)29-24-17-33(30-38-24)19-9-13-32(14-10-19)39(34,35)31(2)3;/h4-8,11-12,15-17,19,30H,9-10,13-14H2,1-3H3,(H,28,29);1H.

What are the key properties of N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride?

N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride has a molecular weight of 623.23 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-2H-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride is sourced from PubChem (CID 67487965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).