N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide

C26H23N3O3S — CID 51934183

About N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 51934183) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
• PubChem CID: 51934183
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(CNC(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)cc1)c1ccco1
• InChI: InChI=1S/C26H23N3O3S/c30-24(19-6-1-2-7-20(19)26-29-21-8-3-4-10-23(21)33-26)27-16-17-11-13-18(14-12-17)28-25(31)22-9-5-15-32-22/h1-5,8-15,19-20H,6-7,16H2,(H,27,30)(H,28,31)/t19-,20+/m1/s1
• InChIKey: KLZCMOOENQFSMB-UXHICEINSA-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-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide (CID 51934183) is N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(CNC(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)cc1)c1ccco1.

What is the InChIKey of N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide?

The InChIKey is KLZCMOOENQFSMB-UXHICEINSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-24(19-6-1-2-7-20(19)26-29-21-8-3-4-10-23(21)33-26)27-16-17-11-13-18(14-12-17)28-25(31)22-9-5-15-32-22/h1-5,8-15,19-20H,6-7,16H2,(H,27,30)(H,28,31)/t19-,20+/m1/s1.

What are the key properties of N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide?

N-[4-[[[(1R,6S)-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-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 51934183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).