2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide

C24H21ClN6O2S — CID 21088795

About 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide (PubChem CID 21088795) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide
• PubChem CID: 21088795
• Molecular Formula: C24H21ClN6O2S
• Molecular Weight: 492.99 g/mol
• Exact Mass: 492.11
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide
• SMILES: [H]/N=c1\sc(C)nn1-c1ccc(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H21ClN6O2S/c1-15-30-31(23(26)34-15)20-13-11-18(12-14-20)27-22(32)21(16-5-3-2-4-6-16)29-24(33)28-19-9-7-17(25)8-10-19/h2-14,21,26H,1H3,(H,27,32)(H2,28,29,33)/b26-23-
• InChIKey: AOXZQFCCNXKHJN-RWEWTDSWSA-N
• XLogP: 4.88
• TPSA: 111.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.99
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide (CID 21088795) is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide is [H]/N=c1\sc(C)nn1-c1ccc(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide?

The InChIKey is AOXZQFCCNXKHJN-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c1-15-30-31(23(26)34-15)20-13-11-18(12-14-20)27-22(32)21(16-5-3-2-4-6-16)29-24(33)28-19-9-7-17(25)8-10-19/h2-14,21,26H,1H3,(H,27,32)(H2,28,29,33)/b26-23-.

What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide?

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide has a molecular weight of 492.99 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 21088795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).