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

C17H28N4O3S — CID 70749523

IUPAC2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
SMILESCCCN1CCCn2nc(CNC(=O)CC3CCS(=O)(=O)C3)cc2C1
InChIInChI=1S/C17H28N4O3S/c1-2-5-20-6-3-7-21-16(12-20)10-15(19-21)11-18-17(22)9-14-4-8-25(23,24)13-14/h10,14H,2-9,11-13H2,1H3,(H,18,22)
InChIKeyNGNLQJJZOVHIRQ-UHFFFAOYSA-N
MW368.50 g/mol
LogP0.94
Rot. Bonds6

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

2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide (PubChem CID 70749523) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
PubChem CID70749523
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
SMILESCCCN1CCCn2nc(CNC(=O)CC3CCS(=O)(=O)C3)cc2C1
InChIInChI=1S/C17H28N4O3S/c1-2-5-20-6-3-7-21-16(12-20)10-15(19-21)11-18-17(22)9-14-4-8-25(23,24)13-14/h10,14H,2-9,11-13H2,1H3,(H,18,22)
InChIKeyNGNLQJJZOVHIRQ-UHFFFAOYSA-N
XLogP0.94
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide (CID 70749523) is 2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide is CCCN1CCCn2nc(CNC(=O)CC3CCS(=O)(=O)C3)cc2C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide?
The InChIKey is NGNLQJJZOVHIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-2-5-20-6-3-7-21-16(12-20)10-15(19-21)11-18-17(22)9-14-4-8-25(23,24)13-14/h10,14H,2-9,11-13H2,1H3,(H,18,22).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide?
2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide has a molecular weight of 368.50 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide is sourced from PubChem (CID 70749523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).