N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide

C29H35FN4O2S — CID 123497281

About N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 123497281) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
• PubChem CID: 123497281
• Molecular Formula: C29H35FN4O2S
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccccc1C=CC(=O)NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1
• InChI: InChI=1S/C29H35FN4O2S/c1-36-26-9-5-4-6-21(26)10-13-28(35)31-19-22-7-2-3-8-23(22)20-33-14-16-34(17-15-33)29-25-12-11-24(30)18-27(25)37-32-29/h4-6,9-13,18,22-23H,2-3,7-8,14-17,19-20H2,1H3,(H,31,35)/t22-,23-/m0/s1
• InChIKey: UFMOXVGHYXNLNL-GOTSBHOMSA-N
• XLogP: 5.20
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.20
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-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 123497281) is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1.

What is the InChIKey of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?

The InChIKey is UFMOXVGHYXNLNL-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H35FN4O2S/c1-36-26-9-5-4-6-21(26)10-13-28(35)31-19-22-7-2-3-8-23(22)20-33-14-16-34(17-15-33)29-25-12-11-24(30)18-27(25)37-32-29/h4-6,9-13,18,22-23H,2-3,7-8,14-17,19-20H2,1H3,(H,31,35)/t22-,23-/m0/s1.

What are the key properties of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 522.69 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 123497281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).