N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide

C27H30BrClFN9O2S — CID 166347194

About N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide

N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide (PubChem CID 166347194) has the molecular formula C27H30BrClFN9O2S and a molecular weight of 679.02 g/mol. Its IUPAC name is N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide
• PubChem CID: 166347194
• Molecular Formula: C27H30BrClFN9O2S
• Molecular Weight: 679.02 g/mol
• Exact Mass: 677.11
• IUPAC Name: N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide
• SMILES: Cc1sc(Br)nc1Cn1cc(CNC(=O)C2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4F)c3C(C)(C)C)CC2)nn1
• InChI: InChI=1S/C27H30BrClFN9O2S/c1-15-20(32-26(28)42-15)14-38-13-18(33-35-38)12-31-24(40)16-7-9-37(10-8-16)25(41)22-23(27(2,3)4)39(36-34-22)21-6-5-17(29)11-19(21)30/h5-6,11,13,16H,7-10,12,14H2,1-4H3,(H,31,40)
• InChIKey: GICAPNNPOPIZCV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 123.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.02
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide?

The IUPAC name of N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide (CID 166347194) is N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide is Cc1sc(Br)nc1Cn1cc(CNC(=O)C2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4F)c3C(C)(C)C)CC2)nn1.

What is the InChIKey of N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide?

The InChIKey is GICAPNNPOPIZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrClFN9O2S/c1-15-20(32-26(28)42-15)14-38-13-18(33-35-38)12-31-24(40)16-7-9-37(10-8-16)25(41)22-23(27(2,3)4)39(36-34-22)21-6-5-17(29)11-19(21)30/h5-6,11,13,16H,7-10,12,14H2,1-4H3,(H,31,40).

What are the key properties of N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide?

N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 679.02 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]-1-[5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 166347194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).