N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide

C19H20N6O3S — CID 56537920

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
SMILESO=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C19H20N6O3S/c26-15(20-9-14-22-23-18(29)25(14)12-5-6-12)10-24-16(27)19(21-17(24)28)8-7-11-3-1-2-4-13(11)19/h1-4,12H,5-10H2,(H,20,26)(H,21,28)(H,23,29)
InChIKeyVKBLCKJGMGPSQJ-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.29
Rot. Bonds5

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide (PubChem CID 56537920) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
PubChem CID56537920
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
SMILESO=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C19H20N6O3S/c26-15(20-9-14-22-23-18(29)25(14)12-5-6-12)10-24-16(27)19(21-17(24)28)8-7-11-3-1-2-4-13(11)19/h1-4,12H,5-10H2,(H,20,26)(H,21,28)(H,23,29)
InChIKeyVKBLCKJGMGPSQJ-UHFFFAOYSA-N
XLogP1.29
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclopropylethyl)-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
CID 17395661
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-propylacetamide
CID 5182693
2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(furan-2-ylmethyl)acetamide
CID 2702853
(1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 99812307
N-cyclopentyl-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
CID 4010714
N-cyclooctyl-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 2680847
(2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid
CID 119238616
4-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230357
2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92509614
N-(1-cyclopropylethyl)-2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetamide
CID 51202201
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 95907881
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 55588683

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide (CID 56537920) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide is O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide?
The InChIKey is VKBLCKJGMGPSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c26-15(20-9-14-22-23-18(29)25(14)12-5-6-12)10-24-16(27)19(21-17(24)28)8-7-11-3-1-2-4-13(11)19/h1-4,12H,5-10H2,(H,20,26)(H,21,28)(H,23,29).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide has a molecular weight of 412.48 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide is sourced from PubChem (CID 56537920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).