N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C22H17ClN6OS2 — CID 18808636

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 18808636) has the molecular formula C22H17ClN6OS2 and a molecular weight of 481.01 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• PubChem CID: 18808636
• Molecular Formula: C22H17ClN6OS2
• Molecular Weight: 481.01 g/mol
• Exact Mass: 480.06
• IUPAC Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• SMILES: Cn1c2ccccc2c2nnc(SCC(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)nc21
• InChI: InChI=1S/C22H17ClN6OS2/c1-29-17-5-3-2-4-16(17)19-20(29)26-22(28-27-19)31-12-18(30)25-21-24-11-15(32-21)10-13-6-8-14(23)9-7-13/h2-9,11H,10,12H2,1H3,(H,24,25,30)
• InChIKey: CPAHDDSTXZMVJM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.01
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 18808636) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is Cn1c2ccccc2c2nnc(SCC(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)nc21.

What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The InChIKey is CPAHDDSTXZMVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6OS2/c1-29-17-5-3-2-4-16(17)19-20(29)26-22(28-27-19)31-12-18(30)25-21-24-11-15(32-21)10-13-6-8-14(23)9-7-13/h2-9,11H,10,12H2,1H3,(H,24,25,30).

What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 481.01 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18808636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).