2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide

C32H32F3N5O2S — CID 176659502

About 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide

2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide (PubChem CID 176659502) has the molecular formula C32H32F3N5O2S and a molecular weight of 607.70 g/mol. Its IUPAC name is 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 176659502
• Molecular Formula: C32H32F3N5O2S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.22
• IUPAC Name: 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide
• SMILES: CC1CC=c2cc(-c3ccc(C(F)(F)F)cc3)c(NC(=O)c3csc(-c4ccnc(N)c4)n3)cc2=CN1CCC(C)(C)O
• InChI: InChI=1S/C32H32F3N5O2S/c1-19-4-5-21-14-25(20-6-8-24(9-7-20)32(33,34)35)26(15-23(21)17-40(19)13-11-31(2,3)42)38-29(41)27-18-43-30(39-27)22-10-12-37-28(36)16-22/h5-10,12,14-19,42H,4,11,13H2,1-3H3,(H2,36,37)(H,38,41)
• InChIKey: MMELZZSIXHWWNS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide (CID 176659502) is 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide is CC1CC=c2cc(-c3ccc(C(F)(F)F)cc3)c(NC(=O)c3csc(-c4ccnc(N)c4)n3)cc2=CN1CCC(C)(C)O.

What is the InChIKey of 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is MMELZZSIXHWWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O2S/c1-19-4-5-21-14-25(20-6-8-24(9-7-20)32(33,34)35)26(15-23(21)17-40(19)13-11-31(2,3)42)38-29(41)27-18-43-30(39-27)22-10-12-37-28(36)16-22/h5-10,12,14-19,42H,4,11,13H2,1-3H3,(H2,36,37)(H,38,41).

What are the key properties of 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide?

2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 607.70 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 176659502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).