4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide

C37H48N4O5S — CID 139804394

About 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide

4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (PubChem CID 139804394) has the molecular formula C37H48N4O5S and a molecular weight of 660.88 g/mol. Its IUPAC name is 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• PubChem CID: 139804394
• Molecular Formula: C37H48N4O5S
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.33
• IUPAC Name: 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• SMILES: COc1cc(C(=O)N(C)c2ccccc2OCCC(C)CCC(=O)N2CCN(C)CC2)ccc1NC(=S)c1ccccc1CCCO
• InChI: InChI=1S/C37H48N4O5S/c1-27(15-18-35(43)41-22-20-39(2)21-23-41)19-25-46-33-14-8-7-13-32(33)40(3)37(44)29-16-17-31(34(26-29)45-4)38-36(47)30-12-6-5-10-28(30)11-9-24-42/h5-8,10,12-14,16-17,26-27,42H,9,11,15,18-25H2,1-4H3,(H,38,47)
• InChIKey: PBBITQRAUSAXGG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The IUPAC name of 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (CID 139804394) is 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

What is the SMILES notation for 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The canonical SMILES for 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is COc1cc(C(=O)N(C)c2ccccc2OCCC(C)CCC(=O)N2CCN(C)CC2)ccc1NC(=S)c1ccccc1CCCO.

What is the InChIKey of 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The InChIKey is PBBITQRAUSAXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O5S/c1-27(15-18-35(43)41-22-20-39(2)21-23-41)19-25-46-33-14-8-7-13-32(33)40(3)37(44)29-16-17-31(34(26-29)45-4)38-36(47)30-12-6-5-10-28(30)11-9-24-42/h5-8,10,12-14,16-17,26-27,42H,9,11,15,18-25H2,1-4H3,(H,38,47).

What are the key properties of 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide has a molecular weight of 660.88 g/mol, XLogP of 5.64, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-hydroxypropyl)benzenecarbothioyl]amino]-3-methoxy-N-methyl-N-[2-[3-methyl-6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is sourced from PubChem (CID 139804394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).