N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide

C20H28N4OS — CID 70765753

IUPACN-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1cc2n(n1)CCCN(CC(C)C)C2
InChIInChI=1S/C20H28N4OS/c1-15(2)13-23-9-6-10-24-17(14-23)11-16(22-24)12-21-20(25)18-7-4-5-8-19(18)26-3/h4-5,7-8,11,15H,6,9-10,12-14H2,1-3H3,(H,21,25)
InChIKeySIBJDAWEJHITIU-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.40
Rot. Bonds6

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

N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide (PubChem CID 70765753) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide
PubChem CID70765753
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1cc2n(n1)CCCN(CC(C)C)C2
InChIInChI=1S/C20H28N4OS/c1-15(2)13-23-9-6-10-24-17(14-23)11-16(22-24)12-21-20(25)18-7-4-5-8-19(18)26-3/h4-5,7-8,11,15H,6,9-10,12-14H2,1-3H3,(H,21,25)
InChIKeySIBJDAWEJHITIU-UHFFFAOYSA-N
XLogP3.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide (CID 70765753) is N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCc1cc2n(n1)CCCN(CC(C)C)C2.
What is the InChIKey of N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide?
The InChIKey is SIBJDAWEJHITIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-15(2)13-23-9-6-10-24-17(14-23)11-16(22-24)12-21-20(25)18-7-4-5-8-19(18)26-3/h4-5,7-8,11,15H,6,9-10,12-14H2,1-3H3,(H,21,25).
What are the key properties of N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide?
N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide has a molecular weight of 372.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 70765753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).