2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide

C22H21ClN4O4S2 — CID 129235721

About 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide

2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide (PubChem CID 129235721) has the molecular formula C22H21ClN4O4S2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
• PubChem CID: 129235721
• Molecular Formula: C22H21ClN4O4S2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.07
• IUPAC Name: 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
• SMILES: Cc1oc(N(CCc2ccc(Cl)cc2)Cc2ccc3ncsc3c2)nc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C22H21ClN4O4S2/c1-14-20(21(28)26-33(2,29)30)25-22(31-14)27(10-9-15-3-6-17(23)7-4-15)12-16-5-8-18-19(11-16)32-13-24-18/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,28)
• InChIKey: OEDDUMZHPZKELF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide (CID 129235721) is 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide is Cc1oc(N(CCc2ccc(Cl)cc2)Cc2ccc3ncsc3c2)nc1C(=O)NS(C)(=O)=O.

What is the InChIKey of 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?

The InChIKey is OEDDUMZHPZKELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S2/c1-14-20(21(28)26-33(2,29)30)25-22(31-14)27(10-9-15-3-6-17(23)7-4-15)12-16-5-8-18-19(11-16)32-13-24-18/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,28).

What are the key properties of 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?

2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129235721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).