2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

C21H26N6O3S2 — CID 16531238

IUPAC2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)s2)c1C
InChIInChI=1S/C21H26N6O3S2/c1-12-7-9-21(10-8-12)17(29)27(19(30)23-21)26-16(28)11-31-20-25-24-18(32-20)22-15-6-4-5-13(2)14(15)3/h4-6,12H,7-11H2,1-3H3,(H,22,24)(H,23,30)(H,26,28)
InChIKeyKOSUQWNTQRYKDJ-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.52
Rot. Bonds6

About 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 16531238) has the molecular formula C21H26N6O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
PubChem CID16531238
Molecular FormulaC21H26N6O3S2
Molecular Weight474.61 g/mol
Exact Mass474.15
IUPAC Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)s2)c1C
InChIInChI=1S/C21H26N6O3S2/c1-12-7-9-21(10-8-12)17(29)27(19(30)23-21)26-16(28)11-31-20-25-24-18(32-20)22-15-6-4-5-13(2)14(15)3/h4-6,12H,7-11H2,1-3H3,(H,22,24)(H,23,30)(H,26,28)
InChIKeyKOSUQWNTQRYKDJ-UHFFFAOYSA-N
XLogP3.52
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide with MolForge

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Related Compounds

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55989815
N-(2,3-dimethylphenyl)-2-[4-[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 43013195
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518875
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17402124
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9483807
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124128
N-cyclopropyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 39529164
N-[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 8857343
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2455917
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2583699

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 16531238) is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The canonical SMILES for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is Cc1cccc(Nc2nnc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)s2)c1C.
What is the InChIKey of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is KOSUQWNTQRYKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S2/c1-12-7-9-21(10-8-12)17(29)27(19(30)23-21)26-16(28)11-31-20-25-24-18(32-20)22-15-6-4-5-13(2)14(15)3/h4-6,12H,7-11H2,1-3H3,(H,22,24)(H,23,30)(H,26,28).
What are the key properties of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 474.61 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 16531238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).