2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

C19H18F3N5O2S — CID 55585663

IUPAC2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C19H18F3N5O2S/c20-19(21,22)13-6-4-5-12(9-13)14-11-30-17(23-14)24-16(28)10-27-18(29)26-8-3-1-2-7-15(26)25-27/h4-6,9,11H,1-3,7-8,10H2,(H,23,24,28)
InChIKeyHRASYTQNKZNLBR-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.55
Rot. Bonds4

About 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 55585663) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID55585663
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C19H18F3N5O2S/c20-19(21,22)13-6-4-5-12(9-13)14-11-30-17(23-14)24-16(28)10-27-18(29)26-8-3-1-2-7-15(26)25-27/h4-6,9,11H,1-3,7-8,10H2,(H,23,24,28)
InChIKeyHRASYTQNKZNLBR-UHFFFAOYSA-N
XLogP3.55
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 55829629
2-(cyclopropylmethylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 119708085
N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 87006809
2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 44520738
3-amino-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119708092
1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122074673
2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 86705207
N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 25342259
4-methoxy-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide
CID 47045100
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 16593333
2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 53367854

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (CID 55585663) is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is O=C(Cn1nc2n(c1=O)CCCCC2)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is HRASYTQNKZNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c20-19(21,22)13-6-4-5-12(9-13)14-11-30-17(23-14)24-16(28)10-27-18(29)26-8-3-1-2-7-15(26)25-27/h4-6,9,11H,1-3,7-8,10H2,(H,23,24,28).
What are the key properties of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 437.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55585663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).