2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane

C31H41ClN4O4S — CID 178158416

About 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane

2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane (PubChem CID 178158416) has the molecular formula C31H41ClN4O4S and a molecular weight of 601.21 g/mol. Its IUPAC name is 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane.

Molecular Properties

• Compound Name: 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane
• PubChem CID: 178158416
• Molecular Formula: C31H41ClN4O4S
• Molecular Weight: 601.21 g/mol
• Exact Mass: 600.25
• IUPAC Name: 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane
• SMILES: C=CCCC1(NC)CN(C(=O)CSc2ccc(C(=O)N3CCN(c4ccc5c(c4)OCO5)C[C@H]3C)cc2Cl)C1.CC
• InChI: InChI=1S/C29H35ClN4O4S.C2H6/c1-4-5-10-29(31-3)17-33(18-29)27(35)16-39-26-9-6-21(13-23(26)30)28(36)34-12-11-32(15-20(34)2)22-7-8-24-25(14-22)38-19-37-24;1-2/h4,6-9,13-14,20,31H,1,5,10-12,15-19H2,2-3H3;1-2H3/t20-;/m1./s1
• InChIKey: CJQWXJQQSGJKHM-VEIFNGETSA-N
• XLogP: 5.30
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.21
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane?

The IUPAC name of 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane (CID 178158416) is 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane.

What is the SMILES notation for 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane?

The canonical SMILES for 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane is C=CCCC1(NC)CN(C(=O)CSc2ccc(C(=O)N3CCN(c4ccc5c(c4)OCO5)C[C@H]3C)cc2Cl)C1.CC.

What is the InChIKey of 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane?

The InChIKey is CJQWXJQQSGJKHM-VEIFNGETSA-N. The full InChI is InChI=1S/C29H35ClN4O4S.C2H6/c1-4-5-10-29(31-3)17-33(18-29)27(35)16-39-26-9-6-21(13-23(26)30)28(36)34-12-11-32(15-20(34)2)22-7-8-24-25(14-22)38-19-37-24;1-2/h4,6-9,13-14,20,31H,1,5,10-12,15-19H2,2-3H3;1-2H3/t20-;/m1./s1.

What are the key properties of 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane?

2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane has a molecular weight of 601.21 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane is sourced from PubChem (CID 178158416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).