N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide

C22H21ClN6O3S — CID 155353808

About N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide (PubChem CID 155353808) has the molecular formula C22H21ClN6O3S and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide
• PubChem CID: 155353808
• Molecular Formula: C22H21ClN6O3S
• Molecular Weight: 484.97 g/mol
• Exact Mass: 484.11
• IUPAC Name: N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide
• SMILES: CCCN(CC(C)=O)c1nc(C#N)ccc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C22H21ClN6O3S/c1-3-10-29(12-14(2)30)19-18(9-8-17(11-24)25-19)20(31)26-21-27-28-22(33-21)32-13-15-4-6-16(23)7-5-15/h4-9H,3,10,12-13H2,1-2H3,(H,26,27,31)
• InChIKey: OSHVVLZKVNBSQR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.97
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide?

The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide (CID 155353808) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide is CCCN(CC(C)=O)c1nc(C#N)ccc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1.

What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide?

The InChIKey is OSHVVLZKVNBSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3S/c1-3-10-29(12-14(2)30)19-18(9-8-17(11-24)25-19)20(31)26-21-27-28-22(33-21)32-13-15-4-6-16(23)7-5-15/h4-9H,3,10,12-13H2,1-2H3,(H,26,27,31).

What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide?

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-2-[2-oxopropyl(propyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155353808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).