N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

C22H24ClN3O2S3 — CID 3472643

About N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (PubChem CID 3472643) has the molecular formula C22H24ClN3O2S3 and a molecular weight of 494.11 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
• PubChem CID: 3472643
• Molecular Formula: C22H24ClN3O2S3
• Molecular Weight: 494.11 g/mol
• Exact Mass: 493.07
• IUPAC Name: N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
• SMILES: CCCSc1nc(SCC(=O)Nc2ccc(Cl)cc2)c2c3c(sc2n1)COC(C)(C)C3
• InChI: InChI=1S/C22H24ClN3O2S3/c1-4-9-29-21-25-19(30-12-17(27)24-14-7-5-13(23)6-8-14)18-15-10-22(2,3)28-11-16(15)31-20(18)26-21/h5-8H,4,9-12H2,1-3H3,(H,24,27)
• InChIKey: YPKBDHLUZRLFDR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.11
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (CID 3472643) is N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is CCCSc1nc(SCC(=O)Nc2ccc(Cl)cc2)c2c3c(sc2n1)COC(C)(C)C3.

What is the InChIKey of N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?

The InChIKey is YPKBDHLUZRLFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S3/c1-4-9-29-21-25-19(30-12-17(27)24-14-7-5-13(23)6-8-14)18-15-10-22(2,3)28-11-16(15)31-20(18)26-21/h5-8H,4,9-12H2,1-3H3,(H,24,27).

What are the key properties of N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?

N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide has a molecular weight of 494.11 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3472643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).