N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide

C15H18ClN5O4S3 — CID 121029637

About N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide

N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide (PubChem CID 121029637) has the molecular formula C15H18ClN5O4S3 and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
• PubChem CID: 121029637
• Molecular Formula: C15H18ClN5O4S3
• Molecular Weight: 463.99 g/mol
• Exact Mass: 463.02
• IUPAC Name: N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
• SMILES: CN(CC(=O)Nc1nnc(SCC(=O)NCc2ccccc2Cl)s1)S(C)(=O)=O
• InChI: InChI=1S/C15H18ClN5O4S3/c1-21(28(2,24)25)8-12(22)18-14-19-20-15(27-14)26-9-13(23)17-7-10-5-3-4-6-11(10)16/h3-6H,7-9H2,1-2H3,(H,17,23)(H,18,19,22)
• InChIKey: MSPZMRKKRNWIGT-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.99
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?

The IUPAC name of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide (CID 121029637) is N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide.

What is the SMILES notation for N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?

The canonical SMILES for N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide is CN(CC(=O)Nc1nnc(SCC(=O)NCc2ccccc2Cl)s1)S(C)(=O)=O.

What is the InChIKey of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?

The InChIKey is MSPZMRKKRNWIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O4S3/c1-21(28(2,24)25)8-12(22)18-14-19-20-15(27-14)26-9-13(23)17-7-10-5-3-4-6-11(10)16/h3-6H,7-9H2,1-2H3,(H,17,23)(H,18,19,22).

What are the key properties of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?

N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide has a molecular weight of 463.99 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide is sourced from PubChem (CID 121029637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).