(E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C29H32FN5O5S — CID 58097931

About (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 58097931) has the molecular formula C29H32FN5O5S and a molecular weight of 581.67 g/mol. Its IUPAC name is (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
• PubChem CID: 58097931
• Molecular Formula: C29H32FN5O5S
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.21
• IUPAC Name: (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
• SMILES: O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1
• InChI: InChI=1S/C29H32FN5O5S/c30-22-6-7-23-27(14-22)41-32-29(23)34-11-9-33(10-12-34)17-21-4-2-1-3-20(21)16-31-28(36)8-5-19-13-25-26(40-18-39-25)15-24(19)35(37)38/h5-8,13-15,20-21H,1-4,9-12,16-18H2,(H,31,36)/b8-5+/t20-,21-/m0/s1
• InChIKey: CLDOJIBMJATCPF-UOBDRKKNSA-N
• XLogP: 4.83
• TPSA: 110.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?

The IUPAC name of (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 58097931) is (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1.

What is the InChIKey of (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?

The InChIKey is CLDOJIBMJATCPF-UOBDRKKNSA-N. The full InChI is InChI=1S/C29H32FN5O5S/c30-22-6-7-23-27(14-22)41-32-29(23)34-11-9-33(10-12-34)17-21-4-2-1-3-20(21)16-31-28(36)8-5-19-13-25-26(40-18-39-25)15-24(19)35(37)38/h5-8,13-15,20-21H,1-4,9-12,16-18H2,(H,31,36)/b8-5+/t20-,21-/m0/s1.

What are the key properties of (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?

(E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 581.67 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 58097931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).