N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

C25H21ClN4O3S — CID 46332472

About N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332472) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46332472
• Molecular Formula: C25H21ClN4O3S
• Molecular Weight: 492.99 g/mol
• Exact Mass: 492.10
• IUPAC Name: N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCc4cccc(Cl)c4)c3)s2)cc1
• InChI: InChI=1S/C25H21ClN4O3S/c1-16-8-10-21(11-9-16)33-15-22-29-30-25(34-22)24(32)28-20-7-3-5-18(13-20)23(31)27-14-17-4-2-6-19(26)12-17/h2-13H,14-15H2,1H3,(H,27,31)(H,28,32)
• InChIKey: KNGNXTDPOWBEQT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.99
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332472) is N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCc4cccc(Cl)c4)c3)s2)cc1.

What is the InChIKey of N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is KNGNXTDPOWBEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-16-8-10-21(11-9-16)33-15-22-29-30-25(34-22)24(32)28-20-7-3-5-18(13-20)23(31)27-14-17-4-2-6-19(26)12-17/h2-13H,14-15H2,1H3,(H,27,31)(H,28,32).

What are the key properties of N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 492.99 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).