N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide

C26H27N7O2S2 — CID 66994821

About N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide

N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide (PubChem CID 66994821) has the molecular formula C26H27N7O2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide
• PubChem CID: 66994821
• Molecular Formula: C26H27N7O2S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.17
• IUPAC Name: N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide
• SMILES: CN(C)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
• InChI: InChI=1S/C26H27N7O2S2/c1-32(2)26(34)33-14-11-18(12-15-33)23-29-25(37-31-23)30-24-21(35-19-8-4-3-5-9-19)16-20(17-28-24)36-22-10-6-7-13-27-22/h3-10,13,16-18H,11-12,14-15H2,1-2H3,(H,28,29,30,31)
• InChIKey: NUCTUDYYCJZXFC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide?

The IUPAC name of N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide (CID 66994821) is N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide.

What is the SMILES notation for N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide?

The canonical SMILES for N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide is CN(C)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1.

What is the InChIKey of N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide?

The InChIKey is NUCTUDYYCJZXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S2/c1-32(2)26(34)33-14-11-18(12-15-33)23-29-25(37-31-23)30-24-21(35-19-8-4-3-5-9-19)16-20(17-28-24)36-22-10-6-7-13-27-22/h3-10,13,16-18H,11-12,14-15H2,1-2H3,(H,28,29,30,31).

What are the key properties of N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide?

N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 66994821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).