N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide

C22H20N6O3S2 — CID 24652598

IUPACN-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)c3nn(C)c(=O)c4ccccc34)s2)c(C)c1
InChIInChI=1S/C22H20N6O3S2/c1-12-8-9-16(13(2)10-12)23-17(29)11-32-22-26-25-21(33-22)24-19(30)18-14-6-4-5-7-15(14)20(31)28(3)27-18/h4-10H,11H2,1-3H3,(H,23,29)(H,24,25,30)
InChIKeyHVHBGOYRDOQMDX-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.38
Rot. Bonds6

About N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 24652598) has the molecular formula C22H20N6O3S2 and a molecular weight of 480.58 g/mol. Its IUPAC name is N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID24652598
Molecular FormulaC22H20N6O3S2
Molecular Weight480.58 g/mol
Exact Mass480.10
IUPAC NameN-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)c3nn(C)c(=O)c4ccccc34)s2)c(C)c1
InChIInChI=1S/C22H20N6O3S2/c1-12-8-9-16(13(2)10-12)23-17(29)11-32-22-26-25-21(33-22)24-19(30)18-14-6-4-5-7-15(14)20(31)28(3)27-18/h4-10H,11H2,1-3H3,(H,23,29)(H,24,25,30)
InChIKeyHVHBGOYRDOQMDX-UHFFFAOYSA-N
XLogP3.38
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975
N-(2,4-dimethylphenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385428
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 5109863
2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5055523
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387383
N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25488937
N-(2,4-dimethylphenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 6401674
N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 44956481
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 4638620
4-bromo-N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3574633
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23876792

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 24652598) is N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3nn(C)c(=O)c4ccccc34)s2)c(C)c1.
What is the InChIKey of N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is HVHBGOYRDOQMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S2/c1-12-8-9-16(13(2)10-12)23-17(29)11-32-22-26-25-21(33-22)24-19(30)18-14-6-4-5-7-15(14)20(31)28(3)27-18/h4-10H,11H2,1-3H3,(H,23,29)(H,24,25,30).
What are the key properties of N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 24652598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).