(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide

C27H37FN4OS — CID 46184410

About (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 46184410) has the molecular formula C27H37FN4OS and a molecular weight of 484.69 g/mol. Its IUPAC name is (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide
• PubChem CID: 46184410
• Molecular Formula: C27H37FN4OS
• Molecular Weight: 484.69 g/mol
• Exact Mass: 484.27
• IUPAC Name: (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide
• SMILES: CCCN(CCC1CCC(NC(=O)/C=C/c2ccccc2F)CC1)[C@H]1CCc2nc(N)sc2C1
• InChI: InChI=1S/C27H37FN4OS/c1-2-16-32(22-12-13-24-25(18-22)34-27(29)31-24)17-15-19-7-10-21(11-8-19)30-26(33)14-9-20-5-3-4-6-23(20)28/h3-6,9,14,19,21-22H,2,7-8,10-13,15-18H2,1H3,(H2,29,31)(H,30,33)/b14-9+/t19?,21?,22-/m0/s1
• InChIKey: ZKLBUJICCUTCQT-VJJXPMQZSA-N
• XLogP: 5.21
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide (CID 46184410) is (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide is CCCN(CCC1CCC(NC(=O)/C=C/c2ccccc2F)CC1)[C@H]1CCc2nc(N)sc2C1.

What is the InChIKey of (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide?

The InChIKey is ZKLBUJICCUTCQT-VJJXPMQZSA-N. The full InChI is InChI=1S/C27H37FN4OS/c1-2-16-32(22-12-13-24-25(18-22)34-27(29)31-24)17-15-19-7-10-21(11-8-19)30-26(33)14-9-20-5-3-4-6-23(20)28/h3-6,9,14,19,21-22H,2,7-8,10-13,15-18H2,1H3,(H2,29,31)(H,30,33)/b14-9+/t19?,21?,22-/m0/s1.

What are the key properties of (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide?

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 484.69 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 46184410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).