3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole

C16H21N7O — CID 171326907

IUPAC3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCCN(c2nccn3cnnc23)CC1
InChIInChI=1S/C16H21N7O/c1-12-14(13(2)24-20-12)10-21-5-3-6-22(9-8-21)15-16-19-18-11-23(16)7-4-17-15/h4,7,11H,3,5-6,8-10H2,1-2H3
InChIKeyAIOAPHVPGFMRKC-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.44
Rot. Bonds3

About 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole (PubChem CID 171326907) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole
PubChem CID171326907
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCCN(c2nccn3cnnc23)CC1
InChIInChI=1S/C16H21N7O/c1-12-14(13(2)24-20-12)10-21-5-3-6-22(9-8-21)15-16-19-18-11-23(16)7-4-17-15/h4,7,11H,3,5-6,8-10H2,1-2H3
InChIKeyAIOAPHVPGFMRKC-UHFFFAOYSA-N
XLogP1.44
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 166605310
8-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 175650407
3-(methoxymethyl)-5-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 171323723
8-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 166605383
8-(4-chloro-3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 114682577
3,5-dimethyl-4-[[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 133409218
8-[4-(2,3-difluorophenyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 125423751
3,5-dimethyl-4-[(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)methyl]-1,2-oxazole
CID 97468882
8-(4-bromopiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 80673667
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-pyrrolidin-1-ylpyridin-3-amine
CID 43676491
3,5-dimethyl-4-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 121184804
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 136519023

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole (CID 171326907) is 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole is Cc1noc(C)c1CN1CCCN(c2nccn3cnnc23)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
The InChIKey is AIOAPHVPGFMRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-12-14(13(2)24-20-12)10-21-5-3-6-22(9-8-21)15-16-19-18-11-23(16)7-4-17-15/h4,7,11H,3,5-6,8-10H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole has a molecular weight of 327.39 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 171326907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).