N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide

C19H21N5O2S — CID 53235451

IUPACN-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2
InChIInChI=1S/C19H21N5O2S/c1-11(2)24-18(21-10-22-24)19-23-17-14-5-4-13(9-20-12(3)25)8-15(14)26-7-6-16(17)27-19/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,20,25)
InChIKeyPJYQDCJAVFXLCW-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.22
Rot. Bonds4

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

N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide (PubChem CID 53235451) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide
PubChem CID53235451
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2
InChIInChI=1S/C19H21N5O2S/c1-11(2)24-18(21-10-22-24)19-23-17-14-5-4-13(9-20-12(3)25)8-15(14)26-7-6-16(17)27-19/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,20,25)
InChIKeyPJYQDCJAVFXLCW-UHFFFAOYSA-N
XLogP3.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide?
The IUPAC name of N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide (CID 53235451) is N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide?
The canonical SMILES for N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide is CC(=O)NCc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2.
What is the InChIKey of N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide?
The InChIKey is PJYQDCJAVFXLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-11(2)24-18(21-10-22-24)19-23-17-14-5-4-13(9-20-12(3)25)8-15(14)26-7-6-16(17)27-19/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,20,25).
What are the key properties of N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide?
N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide has a molecular weight of 383.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methyl]acetamide is sourced from PubChem (CID 53235451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).