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

C28H40N4O2S — CID 46183947

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

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 46183947) has the molecular formula C28H40N4O2S and a molecular weight of 496.72 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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 46183947
• Molecular Formula: C28H40N4O2S
• Molecular Weight: 496.72 g/mol
• Exact Mass: 496.29
• IUPAC Name: (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: CCCN(CCC1CCC(NC(=O)/C=C/c2ccc(OC)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
• InChI: InChI=1S/C28H40N4O2S/c1-3-17-32(23-11-14-25-26(19-23)35-28(29)31-25)18-16-21-4-9-22(10-5-21)30-27(33)15-8-20-6-12-24(34-2)13-7-20/h6-8,12-13,15,21-23H,3-5,9-11,14,16-19H2,1-2H3,(H2,29,31)(H,30,33)/b15-8+/t21?,22?,23-/m0/s1
• InChIKey: ZRAZWNOVVOLLLN-FTOATHDYSA-N
• XLogP: 5.08
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enamide (CID 46183947) is (E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enamide is CCCN(CCC1CCC(NC(=O)/C=C/c2ccc(OC)cc2)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-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is ZRAZWNOVVOLLLN-FTOATHDYSA-N. The full InChI is InChI=1S/C28H40N4O2S/c1-3-17-32(23-11-14-25-26(19-23)35-28(29)31-25)18-16-21-4-9-22(10-5-21)30-27(33)15-8-20-6-12-24(34-2)13-7-20/h6-8,12-13,15,21-23H,3-5,9-11,14,16-19H2,1-2H3,(H2,29,31)(H,30,33)/b15-8+/t21?,22?,23-/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-(4-methoxyphenyl)prop-2-enamide?

(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 496.72 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46183947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).