1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one

C27H39ClN2O4S — CID 159090548

About 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one

1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one (PubChem CID 159090548) has the molecular formula C27H39ClN2O4S and a molecular weight of 523.14 g/mol. Its IUPAC name is 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one
• PubChem CID: 159090548
• Molecular Formula: C27H39ClN2O4S
• Molecular Weight: 523.14 g/mol
• Exact Mass: 522.23
• IUPAC Name: 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one
• SMILES: Cc1c(CC(=O)CC2CCCS(=O)(=O)C2)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
• InChI: InChI=1S/C27H39ClN2O4S/c1-19-16-29(9-10-30(19)27(32)22-7-3-4-8-22)17-24-14-25(28)13-23(20(24)2)15-26(31)12-21-6-5-11-35(33,34)18-21/h13-14,19,21-22H,3-12,15-18H2,1-2H3/t19-,21?/m0/s1
• InChIKey: KBZWGCXDTIWMDQ-ZQRQZVKFSA-N
• XLogP: 4.20
• TPSA: 74.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.14
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one?

The IUPAC name of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one (CID 159090548) is 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one.

What is the SMILES notation for 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one?

The canonical SMILES for 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one is Cc1c(CC(=O)CC2CCCS(=O)(=O)C2)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.

What is the InChIKey of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one?

The InChIKey is KBZWGCXDTIWMDQ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C27H39ClN2O4S/c1-19-16-29(9-10-30(19)27(32)22-7-3-4-8-22)17-24-14-25(28)13-23(20(24)2)15-26(31)12-21-6-5-11-35(33,34)18-21/h13-14,19,21-22H,3-12,15-18H2,1-2H3/t19-,21?/m0/s1.

What are the key properties of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one?

1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one has a molecular weight of 523.14 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one is sourced from PubChem (CID 159090548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).