N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

C19H18N6O3S2 — CID 47006919

IUPACN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
SMILESCC1(C2CC2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O
InChIInChI=1S/C19H18N6O3S2/c1-19(13-6-7-13)15(27)25(17(28)22-19)9-14(26)21-16-23-24-18(30-16)29-10-12-4-2-11(8-20)3-5-12/h2-5,13H,6-7,9-10H2,1H3,(H,22,28)(H,21,23,26)
InChIKeyZLOYCZBFXYTSHF-UHFFFAOYSA-N
MW442.53 g/mol
LogP2.36
Rot. Bonds7

About N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide (PubChem CID 47006919) has the molecular formula C19H18N6O3S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
PubChem CID47006919
Molecular FormulaC19H18N6O3S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
SMILESCC1(C2CC2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O
InChIInChI=1S/C19H18N6O3S2/c1-19(13-6-7-13)15(27)25(17(28)22-19)9-14(26)21-16-23-24-18(30-16)29-10-12-4-2-11(8-20)3-5-12/h2-5,13H,6-7,9-10H2,1H3,(H,22,28)(H,21,23,26)
InChIKeyZLOYCZBFXYTSHF-UHFFFAOYSA-N
XLogP2.36
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 55336855
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55338149
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 166179099
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 29298321
N-(2-cyanophenyl)-2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8760806
2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 17411026
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 26184277
1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 52505837
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26184271
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 16557152

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide (CID 47006919) is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide is CC1(C2CC2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O.
What is the InChIKey of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
The InChIKey is ZLOYCZBFXYTSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S2/c1-19(13-6-7-13)15(27)25(17(28)22-19)9-14(26)21-16-23-24-18(30-16)29-10-12-4-2-11(8-20)3-5-12/h2-5,13H,6-7,9-10H2,1H3,(H,22,28)(H,21,23,26).
What are the key properties of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide has a molecular weight of 442.53 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide is sourced from PubChem (CID 47006919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).