N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide

C24H26N4O3S — CID 26785463

IUPACN'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
SMILESCc1ccc(SCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1
InChIInChI=1S/C24H26N4O3S/c1-16-7-10-18(11-8-16)32-15-22(29)26-27-23(30)17-9-12-19-20(14-17)25-21-6-4-2-3-5-13-28(21)24(19)31/h7-12,14H,2-6,13,15H2,1H3,(H,26,29)(H,27,30)
InChIKeyBVKKPFRJHVGMLB-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.37
Rot. Bonds4

About N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide

N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide (PubChem CID 26785463) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
PubChem CID26785463
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
SMILESCc1ccc(SCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1
InChIInChI=1S/C24H26N4O3S/c1-16-7-10-18(11-8-16)32-15-22(29)26-27-23(30)17-9-12-19-20(14-17)25-21-6-4-2-3-5-13-28(21)24(19)31/h7-12,14H,2-6,13,15H2,1H3,(H,26,29)(H,27,30)
InChIKeyBVKKPFRJHVGMLB-UHFFFAOYSA-N
XLogP3.37
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 154853312
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide
CID 51580039
N-[1-(4-methylphenyl)propyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 42907525
N-(2-chloro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17488109
N-(2-bromo-4-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4536228
N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455113
N'-(cyclopentanecarbonyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873292
N'-(2-bromobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 27672300
[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide?
The IUPAC name of N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide (CID 26785463) is N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide.
What is the SMILES notation for N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide?
The canonical SMILES for N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide is Cc1ccc(SCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1.
What is the InChIKey of N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide?
The InChIKey is BVKKPFRJHVGMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-7-10-18(11-8-16)32-15-22(29)26-27-23(30)17-9-12-19-20(14-17)25-21-6-4-2-3-5-13-28(21)24(19)31/h7-12,14H,2-6,13,15H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide?
N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide has a molecular weight of 450.56 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide is sourced from PubChem (CID 26785463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).