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

C19H23N5O2S — CID 58203741

IUPAC2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol
SMILESCC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(CNCCO)ccc1-2
InChIInChI=1S/C19H23N5O2S/c1-12(2)24-11-21-23-18(24)19-22-17-14-4-3-13(10-20-6-7-25)9-15(14)26-8-5-16(17)27-19/h3-4,9,11-12,20,25H,5-8,10H2,1-2H3
InChIKeyMWOFUIIIFJEENV-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.67
Rot. Bonds6

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

2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol (PubChem CID 58203741) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol
PubChem CID58203741
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol
SMILESCC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(CNCCO)ccc1-2
InChIInChI=1S/C19H23N5O2S/c1-12(2)24-11-21-23-18(24)19-22-17-14-4-3-13(10-20-6-7-25)9-15(14)26-8-5-16(17)27-19/h3-4,9,11-12,20,25H,5-8,10H2,1-2H3
InChIKeyMWOFUIIIFJEENV-UHFFFAOYSA-N
XLogP2.67
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol?
The IUPAC name of 2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol (CID 58203741) is 2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol?
The canonical SMILES for 2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol is CC(C)n1cnnc1-c1nc2c(s1)CCOc1cc(CNCCO)ccc1-2.
What is the InChIKey of 2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol?
The InChIKey is MWOFUIIIFJEENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-12(2)24-11-21-23-18(24)19-22-17-14-4-3-13(10-20-6-7-25)9-15(14)26-8-5-16(17)27-19/h3-4,9,11-12,20,25H,5-8,10H2,1-2H3.
What are the key properties of 2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol?
2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol has a molecular weight of 385.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol is sourced from PubChem (CID 58203741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).