ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C11H20N4O2S — CID 170601717

IUPACethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC.CN1CCCn2nc(C(=O)NOS)cc2C1
InChIInChI=1S/C9H14N4O2S.C2H6/c1-12-3-2-4-13-7(6-12)5-8(10-13)9(14)11-15-16;1-2/h5,16H,2-4,6H2,1H3,(H,11,14);1-2H3
InChIKeyDWTCAJYTHMUCLN-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.25
Rot. Bonds2

About ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 170601717) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Nameethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID170601717
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Nameethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC.CN1CCCn2nc(C(=O)NOS)cc2C1
InChIInChI=1S/C9H14N4O2S.C2H6/c1-12-3-2-4-13-7(6-12)5-8(10-13)9(14)11-15-16;1-2/h5,16H,2-4,6H2,1H3,(H,11,14);1-2H3
InChIKeyDWTCAJYTHMUCLN-UHFFFAOYSA-N
XLogP1.25
TPSA59.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50971649
N-[(2-imidazol-1-ylphenyl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50983614
[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
CID 95228190
N-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 53014497
(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95126660
2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde
CID 144720889
5-N-tert-butyl-2-N-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
CID 50964296
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 118705226
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 95200031
N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide
CID 154805508

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 170601717) is ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CC.CN1CCCn2nc(C(=O)NOS)cc2C1.
What is the InChIKey of ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is DWTCAJYTHMUCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S.C2H6/c1-12-3-2-4-13-7(6-12)5-8(10-13)9(14)11-15-16;1-2/h5,16H,2-4,6H2,1H3,(H,11,14);1-2H3.
What are the key properties of ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 272.37 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-N-sulfanyloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 170601717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).