N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

C18H30N4OS — CID 70721900

IUPACN-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESCSC(C)CCN1CCCn2nc(CNC(=O)C3CCC3)cc2C1
InChIInChI=1S/C18H30N4OS/c1-14(24-2)7-10-21-8-4-9-22-17(13-21)11-16(20-22)12-19-18(23)15-5-3-6-15/h11,14-15H,3-10,12-13H2,1-2H3,(H,19,23)
InChIKeyAWTXTHHQZYQXQA-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.65
Rot. Bonds7

About N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 70721900) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
PubChem CID70721900
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC NameN-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESCSC(C)CCN1CCCn2nc(CNC(=O)C3CCC3)cc2C1
InChIInChI=1S/C18H30N4OS/c1-14(24-2)7-10-21-8-4-9-22-17(13-21)11-16(20-22)12-19-18(23)15-5-3-6-15/h11,14-15H,3-10,12-13H2,1-2H3,(H,19,23)
InChIKeyAWTXTHHQZYQXQA-UHFFFAOYSA-N
XLogP2.65
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (CID 70721900) is N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is CSC(C)CCN1CCCn2nc(CNC(=O)C3CCC3)cc2C1.
What is the InChIKey of N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is AWTXTHHQZYQXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-14(24-2)7-10-21-8-4-9-22-17(13-21)11-16(20-22)12-19-18(23)15-5-3-6-15/h11,14-15H,3-10,12-13H2,1-2H3,(H,19,23).
What are the key properties of N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 350.53 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methylsulfanylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 70721900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).