2-methyl-1-[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]propan-2-ol

C23H29N5O2S — CID 58203808

IUPAC2-methyl-1-[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]propan-2-ol
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CC(C)(C)O)C3)ccc1-2
InChIInChI=1S/C23H29N5O2S/c1-14(2)28-21(24-13-25-28)22-26-20-17-6-5-15(9-18(17)30-8-7-19(20)31-22)16-10-27(11-16)12-23(3,4)29/h5-6,9,13-14,16,29H,7-8,10-12H2,1-4H3
InChIKeySQQJAMPVROVWMB-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.75
Rot. Bonds5

About 2-methyl-1-[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]propan-2-ol

2-methyl-1-[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]propan-2-ol (PubChem CID 58203808) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-methyl-1-[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]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[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]propan-2-ol
PubChem CID58203808
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name2-methyl-1-[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]propan-2-ol
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CC(C)(C)O)C3)ccc1-2
InChIInChI=1S/C23H29N5O2S/c1-14(2)28-21(24-13-25-28)22-26-20-17-6-5-15(9-18(17)30-8-7-19(20)31-22)16-10-27(11-16)12-23(3,4)29/h5-6,9,13-14,16,29H,7-8,10-12H2,1-4H3
InChIKeySQQJAMPVROVWMB-UHFFFAOYSA-N
XLogP3.75
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methyl-1-[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]propan-2-ol 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
5-{8-[1-(2-Hydroxy-2-methyl-propyl)-1H-pyrazol-4-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl}-4-isopropyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 58203695
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
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 2-methyl-1-[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]propan-2-ol?
The IUPAC name of 2-methyl-1-[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]propan-2-ol (CID 58203808) is 2-methyl-1-[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]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[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]propan-2-ol?
The canonical SMILES for 2-methyl-1-[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]propan-2-ol is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CC(C)(C)O)C3)ccc1-2.
What is the InChIKey of 2-methyl-1-[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]propan-2-ol?
The InChIKey is SQQJAMPVROVWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-14(2)28-21(24-13-25-28)22-26-20-17-6-5-15(9-18(17)30-8-7-19(20)31-22)16-10-27(11-16)12-23(3,4)29/h5-6,9,13-14,16,29H,7-8,10-12H2,1-4H3.
What are the key properties of 2-methyl-1-[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]propan-2-ol?
2-methyl-1-[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]propan-2-ol has a molecular weight of 439.59 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[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]propan-2-ol is sourced from PubChem (CID 58203808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).