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

C19H22N6O4S2 — CID 16518875

IUPACN-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)s2)c1
InChIInChI=1S/C19H22N6O4S2/c1-29-13-7-5-6-12(10-13)20-16-22-23-18(31-16)30-11-14(26)24-25-15(27)19(21-17(25)28)8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,22)(H,21,28)(H,24,26)
InChIKeyJBQPHYJKOYZQBB-UHFFFAOYSA-N
MW462.56 g/mol
LogP2.67
Rot. Bonds7

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

N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16518875) has the molecular formula C19H22N6O4S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16518875
Molecular FormulaC19H22N6O4S2
Molecular Weight462.56 g/mol
Exact Mass462.11
IUPAC NameN-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)s2)c1
InChIInChI=1S/C19H22N6O4S2/c1-29-13-7-5-6-12(10-13)20-16-22-23-18(31-16)30-11-14(26)24-25-15(27)19(21-17(25)28)8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,22)(H,21,28)(H,24,26)
InChIKeyJBQPHYJKOYZQBB-UHFFFAOYSA-N
XLogP2.67
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518890
N-(cyclohexylcarbamoyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2676499
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
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965
N-(3-methoxyphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501806
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 41433052
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16518911
N-[(2-fluorophenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8970026

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1cccc(Nc2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)s2)c1.
What is the InChIKey of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is JBQPHYJKOYZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S2/c1-29-13-7-5-6-12(10-13)20-16-22-23-18(31-16)30-11-14(26)24-25-15(27)19(21-17(25)28)8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,22)(H,21,28)(H,24,26).
What are the key properties of N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 462.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16518875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).