(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C30H38N4O3S — CID 58098140

About (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 58098140) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 58098140
• Molecular Formula: C30H38N4O3S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.27
• IUPAC Name: (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NC[C@H]2CCCC[C@@H]2CN2CCN(c3nsc4ccccc34)CC2)cc1OC
• InChI: InChI=1S/C30H38N4O3S/c1-36-26-13-11-22(19-27(26)37-2)12-14-29(35)31-20-23-7-3-4-8-24(23)21-33-15-17-34(18-16-33)30-25-9-5-6-10-28(25)38-32-30/h5-6,9-14,19,23-24H,3-4,7-8,15-18,20-21H2,1-2H3,(H,31,35)/b14-12+/t23-,24-/m1/s1
• InChIKey: BSNDHCWHVKGWFF-DVZRSZBPSA-N
• XLogP: 5.07
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 58098140) is (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC[C@H]2CCCC[C@@H]2CN2CCN(c3nsc4ccccc34)CC2)cc1OC.

What is the InChIKey of (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The InChIKey is BSNDHCWHVKGWFF-DVZRSZBPSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-36-26-13-11-22(19-27(26)37-2)12-14-29(35)31-20-23-7-3-4-8-24(23)21-33-15-17-34(18-16-33)30-25-9-5-6-10-28(25)38-32-30/h5-6,9-14,19,23-24H,3-4,7-8,15-18,20-21H2,1-2H3,(H,31,35)/b14-12+/t23-,24-/m1/s1.

What are the key properties of (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 534.73 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 58098140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).