2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide

C20H28N8O2 — CID 53383700

IUPAC2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(CC(=O)NC(C)C)CC1)C(=O)N2
InChIInChI=1S/C20H28N8O2/c1-12(2)21-17(29)11-26-5-7-27(8-6-26)18-19-23-24-25-28(19)16-10-14(4)13(3)9-15(16)22-20(18)30/h9-10,12,18H,5-8,11H2,1-4H3,(H,21,29)(H,22,30)
InChIKeyWRYWNIRTPDPEPA-UHFFFAOYSA-N
MW412.50 g/mol
LogP0.41
Rot. Bonds4

About 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 53383700) has the molecular formula C20H28N8O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID53383700
Molecular FormulaC20H28N8O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(CC(=O)NC(C)C)CC1)C(=O)N2
InChIInChI=1S/C20H28N8O2/c1-12(2)21-17(29)11-26-5-7-27(8-6-26)18-19-23-24-25-28(19)16-10-14(4)13(3)9-15(16)22-20(18)30/h9-10,12,18H,5-8,11H2,1-4H3,(H,21,29)(H,22,30)
InChIKeyWRYWNIRTPDPEPA-UHFFFAOYSA-N
XLogP0.41
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
CID 53383698
N-{[1-(3,4-dimethylphenyl)-1H-1,2,3,4-tetraazol-5-yl]methyl}-2-methylpropanamide
CID 7216944
4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383682
4-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383683
4-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383695
4-(Dibenzylamino)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383699
4-[Benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383701
8,9-Dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383702
4-[4-(2-Fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383706
6,7-dimethyl-3-(1-pentyltetrazol-5-yl)-1H-quinoxalin-2-one
CID 136153821
4-[4-[(4-Fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383687
4-[4-(4-Methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383690

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide (CID 53383700) is 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide is Cc1cc2c(cc1C)-n1nnnc1C(N1CCN(CC(=O)NC(C)C)CC1)C(=O)N2.
What is the InChIKey of 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WRYWNIRTPDPEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O2/c1-12(2)21-17(29)11-26-5-7-27(8-6-26)18-19-23-24-25-28(19)16-10-14(4)13(3)9-15(16)22-20(18)30/h9-10,12,18H,5-8,11H2,1-4H3,(H,21,29)(H,22,30).
What are the key properties of 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 412.50 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 53383700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).