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

C26H30N4O2S — CID 123655482

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

N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 123655482) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2-methoxyphenyl)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-methoxyphenyl)prop-2-enamide
• PubChem CID: 123655482
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccccc1C=CC(=O)NC[C@H]1C[C@@H]1CN1CCN(c2nsc3ccccc23)CC1
• InChI: InChI=1S/C26H30N4O2S/c1-32-23-8-4-2-6-19(23)10-11-25(31)27-17-20-16-21(20)18-29-12-14-30(15-13-29)26-22-7-3-5-9-24(22)33-28-26/h2-11,20-21H,12-18H2,1H3,(H,27,31)/t20-,21-/m1/s1
• InChIKey: AUCVQOXFNCPFKG-NHCUHLMSSA-N
• XLogP: 3.89
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)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-methoxyphenyl)prop-2-enamide (CID 123655482) is N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC[C@H]1C[C@@H]1CN1CCN(c2nsc3ccccc23)CC1.

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

The InChIKey is AUCVQOXFNCPFKG-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-32-23-8-4-2-6-19(23)10-11-25(31)27-17-20-16-21(20)18-29-12-14-30(15-13-29)26-22-7-3-5-9-24(22)33-28-26/h2-11,20-21H,12-18H2,1H3,(H,27,31)/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-methoxyphenyl)prop-2-enamide?

N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 462.62 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 123655482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).