N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide

C38H46N6O4S2 — CID 170037051

About N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide (PubChem CID 170037051) has the molecular formula C38H46N6O4S2 and a molecular weight of 714.96 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide
• PubChem CID: 170037051
• Molecular Formula: C38H46N6O4S2
• Molecular Weight: 714.96 g/mol
• Exact Mass: 714.30
• IUPAC Name: N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide
• SMILES: CC#CC1CCC(N2CCN(c3ccc(C(=O)Nc4ncc(Sc5cc(C(=O)N6CCN(C(C)=O)CC6)c(OC)cc5C)s4)cc3)CC2)CC1
• InChI: InChI=1S/C38H46N6O4S2/c1-5-6-28-7-11-30(12-8-28)42-17-19-43(20-18-42)31-13-9-29(10-14-31)36(46)40-38-39-25-35(50-38)49-34-24-32(33(48-4)23-26(34)2)37(47)44-21-15-41(16-22-44)27(3)45/h9-10,13-14,23-25,28,30H,7-8,11-12,15-22H2,1-4H3,(H,39,40,46)
• InChIKey: QQXNHRDZXWOQMG-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.96
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide?

The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide (CID 170037051) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide is CC#CC1CCC(N2CCN(c3ccc(C(=O)Nc4ncc(Sc5cc(C(=O)N6CCN(C(C)=O)CC6)c(OC)cc5C)s4)cc3)CC2)CC1.

What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide?

The InChIKey is QQXNHRDZXWOQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4S2/c1-5-6-28-7-11-30(12-8-28)42-17-19-43(20-18-42)31-13-9-29(10-14-31)36(46)40-38-39-25-35(50-38)49-34-24-32(33(48-4)23-26(34)2)37(47)44-21-15-41(16-22-44)27(3)45/h9-10,13-14,23-25,28,30H,7-8,11-12,15-22H2,1-4H3,(H,39,40,46).

What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide?

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide has a molecular weight of 714.96 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 170037051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).