2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide

C17H17N5O2S — CID 53235144

IUPAC2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(N)=O)ccc1-2
InChIInChI=1S/C17H17N5O2S/c1-9(2)22-16(19-8-20-22)17-21-14-11-4-3-10(15(18)23)7-12(11)24-6-5-13(14)25-17/h3-4,7-9H,5-6H2,1-2H3,(H2,18,23)
InChIKeyXTPGPDAICNYURS-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.68
Rot. Bonds3

About 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide (PubChem CID 53235144) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide
PubChem CID53235144
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(N)=O)ccc1-2
InChIInChI=1S/C17H17N5O2S/c1-9(2)22-16(19-8-20-22)17-21-14-11-4-3-10(15(18)23)7-12(11)24-6-5-13(14)25-17/h3-4,7-9H,5-6H2,1-2H3,(H2,18,23)
InChIKeyXTPGPDAICNYURS-UHFFFAOYSA-N
XLogP2.68
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(Propan-2-Yl)-1h-1,2,4-Triazol-5-Yl]-4,5-Dihydrothieno[3,2-D][1]benzoxepine-8-Carboxamide
CID 57900314
2-[2-(2,4-Difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
CID 57900428
2-Amino-1-{3-[2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-2-methyl-propan-1-one
CID 58203789
2-{4-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-pyrazol-1-yl}-isobutyramide
CID 58203795
1-{3-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-2-methyl-propan-2-ol
CID 58203808
(2S)-3-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]propane-1,2-diol
CID 58203922
2-[4-[2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanamine
CID 58204017
8-Azetidin-3-yl-2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 58204076
2-Hydroxy-1-{3-[2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-ethanone
CID 58204082
2-{3-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-isobutyramide
CID 58204259
2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234281
[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-methanol
CID 53234283

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide?
The IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide (CID 53235144) is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide.
What is the SMILES notation for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide?
The canonical SMILES for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(N)=O)ccc1-2.
What is the InChIKey of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide?
The InChIKey is XTPGPDAICNYURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-9(2)22-16(19-8-20-22)17-21-14-11-4-3-10(15(18)23)7-12(11)24-6-5-13(14)25-17/h3-4,7-9H,5-6H2,1-2H3,(H2,18,23).
What are the key properties of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide?
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide is sourced from PubChem (CID 53235144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).