7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide

C30H43ClN6O2S2 — CID 171071628

About 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide

7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide (PubChem CID 171071628) has the molecular formula C30H43ClN6O2S2 and a molecular weight of 619.30 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide
• PubChem CID: 171071628
• Molecular Formula: C30H43ClN6O2S2
• Molecular Weight: 619.30 g/mol
• Exact Mass: 618.26
• IUPAC Name: 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide
• SMILES: CCCNCCC(C)(C)OCC(C)(S)NC(C)=O.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C17H15ClN4S.C13H28N2O2S/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-6-8-14-9-7-12(3,4)17-10-13(5,18)15-11(2)16/h4-7H,8H2,1-3H3;14,18H,6-10H2,1-5H3,(H,15,16)
• InChIKey: ZHIBYTACADAQPK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 93.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.30
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide?

The IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide (CID 171071628) is 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide.

What is the SMILES notation for 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide?

The canonical SMILES for 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide is CCCNCCC(C)(C)OCC(C)(S)NC(C)=O.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide?

The InChIKey is ZHIBYTACADAQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4S.C13H28N2O2S/c1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-6-8-14-9-7-12(3,4)17-10-13(5,18)15-11(2)16/h4-7H,8H2,1-3H3;14,18H,6-10H2,1-5H3,(H,15,16).

What are the key properties of 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide?

7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide has a molecular weight of 619.30 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;N-[1-[2-methyl-4-(propylamino)butan-2-yl]oxy-2-sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 171071628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).