4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide

C27H27BrN4O4S — CID 3729484

About 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide

4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide (PubChem CID 3729484) has the molecular formula C27H27BrN4O4S and a molecular weight of 583.51 g/mol. Its IUPAC name is 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide.

Molecular Properties

• Compound Name: 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide
• PubChem CID: 3729484
• Molecular Formula: C27H27BrN4O4S
• Molecular Weight: 583.51 g/mol
• Exact Mass: 582.09
• IUPAC Name: 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide
• SMILES: Cc1cc(NC(=O)C=CC(=O)N2CCC(c3nc(-c4ccc(Br)cc4)c(C)s3)CC2)c([N+](=O)[O-])cc1C
• InChI: InChI=1S/C27H27BrN4O4S/c1-16-14-22(23(32(35)36)15-17(16)2)29-24(33)8-9-25(34)31-12-10-20(11-13-31)27-30-26(18(3)37-27)19-4-6-21(28)7-5-19/h4-9,14-15,20H,10-13H2,1-3H3,(H,29,33)
• InChIKey: PHSQEQBYQQVNEQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 105.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide?

The IUPAC name of 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide (CID 3729484) is 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide.

What is the SMILES notation for 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide?

The canonical SMILES for 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide is Cc1cc(NC(=O)C=CC(=O)N2CCC(c3nc(-c4ccc(Br)cc4)c(C)s3)CC2)c([N+](=O)[O-])cc1C.

What is the InChIKey of 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide?

The InChIKey is PHSQEQBYQQVNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O4S/c1-16-14-22(23(32(35)36)15-17(16)2)29-24(33)8-9-25(34)31-12-10-20(11-13-31)27-30-26(18(3)37-27)19-4-6-21(28)7-5-19/h4-9,14-15,20H,10-13H2,1-3H3,(H,29,33).

What are the key properties of 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide?

4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide has a molecular weight of 583.51 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 3729484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).