N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide

C20H17F3N4O2S — CID 53233778

IUPACN-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
SMILESCc1csc(NC(=O)N2CCCOc3ccc(-c4cccc(C(F)(F)F)c4)nc32)n1
InChIInChI=1S/C20H17F3N4O2S/c1-12-11-30-18(24-12)26-19(28)27-8-3-9-29-16-7-6-15(25-17(16)27)13-4-2-5-14(10-13)20(21,22)23/h2,4-7,10-11H,3,8-9H2,1H3,(H,24,26,28)
InChIKeyIRHFLMLJPYDBJA-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.35
Rot. Bonds2

About N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide

N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide (PubChem CID 53233778) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
PubChem CID53233778
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
SMILESCc1csc(NC(=O)N2CCCOc3ccc(-c4cccc(C(F)(F)F)c4)nc32)n1
InChIInChI=1S/C20H17F3N4O2S/c1-12-11-30-18(24-12)26-19(28)27-8-3-9-29-16-7-6-15(25-17(16)27)13-4-2-5-14(10-13)20(21,22)23/h2,4-7,10-11H,3,8-9H2,1H3,(H,24,26,28)
InChIKeyIRHFLMLJPYDBJA-UHFFFAOYSA-N
XLogP5.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide (CID 53233778) is N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide is Cc1csc(NC(=O)N2CCCOc3ccc(-c4cccc(C(F)(F)F)c4)nc32)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
The InChIKey is IRHFLMLJPYDBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-12-11-30-18(24-12)26-19(28)27-8-3-9-29-16-7-6-15(25-17(16)27)13-4-2-5-14(10-13)20(21,22)23/h2,4-7,10-11H,3,8-9H2,1H3,(H,24,26,28).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 53233778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).