N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide

C26H23N3O3S — CID 46401299

About N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 46401299) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
• PubChem CID: 46401299
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1cccc(CNC(=O)C2CC=CCC2c2nc3ccccc3s2)c1)c1ccco1
• InChI: InChI=1S/C26H23N3O3S/c30-24(19-9-1-2-10-20(19)26-29-21-11-3-4-13-23(21)33-26)27-16-17-7-5-8-18(15-17)28-25(31)22-12-6-14-32-22/h1-8,11-15,19-20H,9-10,16H2,(H,27,30)(H,28,31)
• InChIKey: QNFWJQSRYYPEHD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide (CID 46401299) is N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide is O=C(Nc1cccc(CNC(=O)C2CC=CCC2c2nc3ccccc3s2)c1)c1ccco1.

What is the InChIKey of N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide?

The InChIKey is QNFWJQSRYYPEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-24(19-9-1-2-10-20(19)26-29-21-11-3-4-13-23(21)33-26)27-16-17-7-5-8-18(15-17)28-25(31)22-12-6-14-32-22/h1-8,11-15,19-20H,9-10,16H2,(H,27,30)(H,28,31).

What are the key properties of N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide?

N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 46401299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).