5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

C17H18N4O2S — CID 95126713

IUPAC5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESN#Cc1cc2n(n1)CCCN(C(=O)c1ccc([C@H]3CCCO3)s1)C2
InChIInChI=1S/C17H18N4O2S/c18-10-12-9-13-11-20(6-2-7-21(13)19-12)17(22)16-5-4-15(24-16)14-3-1-8-23-14/h4-5,9,14H,1-3,6-8,11H2/t14-/m1/s1
InChIKeyOBSTTZFZTIQFPD-CQSZACIVSA-N
MW342.42 g/mol
LogP2.71
Rot. Bonds2

About 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (PubChem CID 95126713) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
PubChem CID95126713
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESN#Cc1cc2n(n1)CCCN(C(=O)c1ccc([C@H]3CCCO3)s1)C2
InChIInChI=1S/C17H18N4O2S/c18-10-12-9-13-11-20(6-2-7-21(13)19-12)17(22)16-5-4-15(24-16)14-3-1-8-23-14/h4-5,9,14H,1-3,6-8,11H2/t14-/m1/s1
InChIKeyOBSTTZFZTIQFPD-CQSZACIVSA-N
XLogP2.71
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 95131723
(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97124840
1-oxa-8-azaspiro[4.5]decan-8-yl-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 95525281
[5-(oxolan-2-yl)thiophen-2-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 72842150
5-(3,5-dimethyl-1H-indole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 50948618
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 95896182
5-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 157012422
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2R)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155055
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155054
5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 50959722
5-(oxolan-2-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)thiophene-2-carboxamide
CID 72923589
N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 50968215

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The IUPAC name of 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (CID 95126713) is 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.
What is the SMILES notation for 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The canonical SMILES for 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is N#Cc1cc2n(n1)CCCN(C(=O)c1ccc([C@H]3CCCO3)s1)C2.
What is the InChIKey of 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The InChIKey is OBSTTZFZTIQFPD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N4O2S/c18-10-12-9-13-11-20(6-2-7-21(13)19-12)17(22)16-5-4-15(24-16)14-3-1-8-23-14/h4-5,9,14H,1-3,6-8,11H2/t14-/m1/s1.
What are the key properties of 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is sourced from PubChem (CID 95126713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).