3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide

C23H23Br2N5O2S — CID 156744782

About 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide

3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 156744782) has the molecular formula C23H23Br2N5O2S and a molecular weight of 593.35 g/mol. Its IUPAC name is 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 156744782
• Molecular Formula: C23H23Br2N5O2S
• Molecular Weight: 593.35 g/mol
• Exact Mass: 590.99
• IUPAC Name: 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C/C=C(\C)CC(=O)c1cnc(-n2nc(C3CC3)nc2[C@H](C)NC(=O)c2cc(Br)cc(Br)c2)s1
• InChI: InChI=1S/C23H23Br2N5O2S/c1-4-12(2)7-18(31)19-11-26-23(33-19)30-21(28-20(29-30)14-5-6-14)13(3)27-22(32)15-8-16(24)10-17(25)9-15/h4,8-11,13-14H,5-7H2,1-3H3,(H,27,32)/b12-4+/t13-/m0/s1
• InChIKey: HKETYGBITIAODK-VFJIKVCNSA-N
• XLogP: 6.16
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.35
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 156744782) is 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide is C/C=C(\C)CC(=O)c1cnc(-n2nc(C3CC3)nc2[C@H](C)NC(=O)c2cc(Br)cc(Br)c2)s1.

What is the InChIKey of 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is HKETYGBITIAODK-VFJIKVCNSA-N. The full InChI is InChI=1S/C23H23Br2N5O2S/c1-4-12(2)7-18(31)19-11-26-23(33-19)30-21(28-20(29-30)14-5-6-14)13(3)27-22(32)15-8-16(24)10-17(25)9-15/h4,8-11,13-14H,5-7H2,1-3H3,(H,27,32)/b12-4+/t13-/m0/s1.

What are the key properties of 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide?

3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 593.35 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 156744782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).