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

C27H32N4O3S — CID 123650526

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

N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 123650526) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 123650526
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NC[C@H]2C[C@@H]2CN2CCN(c3nsc4ccccc34)CC2)c(OC)c1
• InChI: InChI=1S/C27H32N4O3S/c1-33-22-9-7-19(24(16-22)34-2)8-10-26(32)28-17-20-15-21(20)18-30-11-13-31(14-12-30)27-23-5-3-4-6-25(23)35-29-27/h3-10,16,20-21H,11-15,17-18H2,1-2H3,(H,28,32)/t20-,21-/m1/s1
• InChIKey: VMUVYKUDXMWTMQ-NHCUHLMSSA-N
• XLogP: 3.90
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	3.90
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 N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 123650526) is N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC[C@H]2C[C@@H]2CN2CCN(c3nsc4ccccc34)CC2)c(OC)c1.

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

The InChIKey is VMUVYKUDXMWTMQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-33-22-9-7-19(24(16-22)34-2)8-10-26(32)28-17-20-15-21(20)18-30-11-13-31(14-12-30)27-23-5-3-4-6-25(23)35-29-27/h3-10,16,20-21H,11-15,17-18H2,1-2H3,(H,28,32)/t20-,21-/m1/s1.

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

N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 492.65 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 123650526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).