N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide

C27H31FN4O3S — CID 58097993

About N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 58097993) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 58097993
• Molecular Formula: C27H31FN4O3S
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.21
• IUPAC Name: N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31FN4O3S/c28-21-6-7-22-25(14-21)36-30-26(22)32-11-9-31(10-12-32)16-20-4-2-1-3-19(20)15-29-27(33)18-5-8-23-24(13-18)35-17-34-23/h5-8,13-14,19-20H,1-4,9-12,15-17H2,(H,29,33)/t19-,20-/m0/s1
• InChIKey: FFEMWBKFZHBDQJ-PMACEKPBSA-N
• XLogP: 4.52
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 58097993) is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is FFEMWBKFZHBDQJ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c28-21-6-7-22-25(14-21)36-30-26(22)32-11-9-31(10-12-32)16-20-4-2-1-3-19(20)15-29-27(33)18-5-8-23-24(13-18)35-17-34-23/h5-8,13-14,19-20H,1-4,9-12,15-17H2,(H,29,33)/t19-,20-/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]-1,3-benzodioxole-5-carboxamide?

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 58097993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).