N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide

C16H18N6O3 — CID 167884946

IUPACN-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCCOc1nc2cc(NC(=O)N3CCCn4nncc4C3)ccc2o1
InChIInChI=1S/C16H18N6O3/c1-2-24-16-19-13-8-11(4-5-14(13)25-16)18-15(23)21-6-3-7-22-12(10-21)9-17-20-22/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,18,23)
InChIKeyCEIABXSKNFTULL-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.26
Rot. Bonds3

About N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide

N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 167884946) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID167884946
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC NameN-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCCOc1nc2cc(NC(=O)N3CCCn4nncc4C3)ccc2o1
InChIInChI=1S/C16H18N6O3/c1-2-24-16-19-13-8-11(4-5-14(13)25-16)18-15(23)21-6-3-7-22-12(10-21)9-17-20-22/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,18,23)
InChIKeyCEIABXSKNFTULL-UHFFFAOYSA-N
XLogP2.26
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide with MolForge

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Related Compounds

(3R)-N-(2-ethyl-1,3-benzoxazol-5-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95771355
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CID 72920823
N-(2-ethyl-1,3-benzoxazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 71992151
2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 118786185
2-ethyl-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)morpholine-4-carboxamide
CID 126788335
3-N,3-N-diethyl-1-N-(2-methyl-1-benzofuran-5-yl)piperidine-1,3-dicarboxamide
CID 72859203
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-hydroxy-3-(hydroxymethyl)azetidine-1-carboxamide
CID 126839938
N-quinoxalin-6-ylpiperidine-1-carboxamide
CID 798080
(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide
CID 124593890
(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 71992250
N-(4-ethoxy-3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 118011626
N-(2-methyl-1,3-benzoxazol-5-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 893544

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 167884946) is N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide is CCOc1nc2cc(NC(=O)N3CCCn4nncc4C3)ccc2o1.
What is the InChIKey of N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is CEIABXSKNFTULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-2-24-16-19-13-8-11(4-5-14(13)25-16)18-15(23)21-6-3-7-22-12(10-21)9-17-20-22/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,18,23).
What are the key properties of N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide?
N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-1,3-benzoxazol-5-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 167884946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).