5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine

C21H20N6OS — CID 53235217

IUPAC5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc(N)nc3)ccc1-2
InChIInChI=1S/C21H20N6OS/c1-12(2)27-20(24-11-25-27)21-26-19-15-5-3-13(14-4-6-18(22)23-10-14)9-16(15)28-8-7-17(19)29-21/h3-6,9-12H,7-8H2,1-2H3,(H2,22,23)
InChIKeyYHJVHNRIYHRCFY-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.23
Rot. Bonds3

About 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine

5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine (PubChem CID 53235217) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine
PubChem CID53235217
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc(N)nc3)ccc1-2
InChIInChI=1S/C21H20N6OS/c1-12(2)27-20(24-11-25-27)21-26-19-15-5-3-13(14-4-6-18(22)23-10-14)9-16(15)28-8-7-17(19)29-21/h3-6,9-12H,7-8H2,1-2H3,(H2,22,23)
InChIKeyYHJVHNRIYHRCFY-UHFFFAOYSA-N
XLogP4.23
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine with MolForge

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Related Compounds

2-Methyl-1-(4-{2-[1-(2,2,2-Trifluoroethyl)-1h-1,2,4-Triazol-5-Yl]-4,5-Dihydro[1]benzoxepino[5,4-D][1,3]thiazol-8-Yl}-1h-Pyrazol-1-Yl)propan-2-Ol
CID 67061712
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}-ethanol
CID 56832510
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53235062
8-(1-Methylimidazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 58203712
1-{4-[2-(5-Amino-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}-2-methyl-propan-2-ol
CID 58203776
1-{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}-2-methyl-propan-2-ol
CID 58203785
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
2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-8-(1-methanesulfonylmethyl-1H-pyrazol-4-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 58203898
(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-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-pyrazol-1-yl}-ethanol
CID 58204007

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine?
The IUPAC name of 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine (CID 53235217) is 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine.
What is the SMILES notation for 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine?
The canonical SMILES for 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc(N)nc3)ccc1-2.
What is the InChIKey of 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine?
The InChIKey is YHJVHNRIYHRCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-12(2)27-20(24-11-25-27)21-26-19-15-5-3-13(14-4-6-18(22)23-10-14)9-16(15)28-8-7-17(19)29-21/h3-6,9-12H,7-8H2,1-2H3,(H2,22,23).
What are the key properties of 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine?
5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine has a molecular weight of 404.50 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyridin-2-amine is sourced from PubChem (CID 53235217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).