N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H27F3N4O4S — CID 162550360

About N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 162550360) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 162550360
• Molecular Formula: C25H27F3N4O4S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: C/C=C(C(=O)N1CCC(c2nc(C(=O)Nc3cc(C(N)=O)ccc3OC)cs2)CC1)\C(=C/C)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4O4S/c1-4-16(17(5-2)25(26,27)28)24(35)32-10-8-14(9-11-32)23-31-19(13-37-23)22(34)30-18-12-15(21(29)33)6-7-20(18)36-3/h4-7,12-14H,8-11H2,1-3H3,(H2,29,33)(H,30,34)/b16-4+,17-5+
• InChIKey: BFKYZAGLABQXDZ-KOVNFMEWSA-N
• XLogP: 4.66
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 162550360) is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is C/C=C(C(=O)N1CCC(c2nc(C(=O)Nc3cc(C(N)=O)ccc3OC)cs2)CC1)\C(=C/C)C(F)(F)F.

What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is BFKYZAGLABQXDZ-KOVNFMEWSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-4-16(17(5-2)25(26,27)28)24(35)32-10-8-14(9-11-32)23-31-19(13-37-23)22(34)30-18-12-15(21(29)33)6-7-20(18)36-3/h4-7,12-14H,8-11H2,1-3H3,(H2,29,33)(H,30,34)/b16-4+,17-5+.

What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 536.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162550360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).