N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide

C16H22N4O2S — CID 118739050

IUPACN-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
SMILESCOCCNC(=O)C1CN(Cc2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C16H22N4O2S/c1-22-6-5-17-16(21)14-9-19(8-13-3-7-23-12-13)11-15-2-4-18-20(15)10-14/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,17,21)
InChIKeyVAVKAVCAEBCATL-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.34
Rot. Bonds6

About N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide

N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide (PubChem CID 118739050) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
PubChem CID118739050
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
SMILESCOCCNC(=O)C1CN(Cc2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C16H22N4O2S/c1-22-6-5-17-16(21)14-9-19(8-13-3-7-23-12-13)11-15-2-4-18-20(15)10-14/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,17,21)
InChIKeyVAVKAVCAEBCATL-UHFFFAOYSA-N
XLogP1.34
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide (CID 118739050) is N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide is COCCNC(=O)C1CN(Cc2ccsc2)Cc2ccnn2C1.
What is the InChIKey of N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The InChIKey is VAVKAVCAEBCATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-22-6-5-17-16(21)14-9-19(8-13-3-7-23-12-13)11-15-2-4-18-20(15)10-14/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,17,21).
What are the key properties of N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide has a molecular weight of 334.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 118739050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).