3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C18H27N7O5S — CID 43046071

IUPAC3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCCC1(C)NC(=O)N(NC(=O)CSc2nnc(CCC(N)=O)n2CC2CCCO2)C1=O
InChIInChI=1S/C18H27N7O5S/c1-3-18(2)15(28)25(16(29)20-18)23-14(27)10-31-17-22-21-13(7-6-12(19)26)24(17)9-11-5-4-8-30-11/h11H,3-10H2,1-2H3,(H2,19,26)(H,20,29)(H,23,27)
InChIKeyCVHFAHJZKNKGOZ-UHFFFAOYSA-N
MW453.53 g/mol
LogP-0.28
Rot. Bonds10

About 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 43046071) has the molecular formula C18H27N7O5S and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID43046071
Molecular FormulaC18H27N7O5S
Molecular Weight453.53 g/mol
Exact Mass453.18
IUPAC Name3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCCC1(C)NC(=O)N(NC(=O)CSc2nnc(CCC(N)=O)n2CC2CCCO2)C1=O
InChIInChI=1S/C18H27N7O5S/c1-3-18(2)15(28)25(16(29)20-18)23-14(27)10-31-17-22-21-13(7-6-12(19)26)24(17)9-11-5-4-8-30-11/h11H,3-10H2,1-2H3,(H2,19,26)(H,20,29)(H,23,27)
InChIKeyCVHFAHJZKNKGOZ-UHFFFAOYSA-N
XLogP-0.28
TPSA161.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide with MolForge

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Related Compounds

3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046110
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812617
N-cyclopropyl-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686747
N-tert-butyl-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51687177
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16604039
3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55541613
N-benzyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686548
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43051352
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 16610343

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 43046071) is 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is CCC1(C)NC(=O)N(NC(=O)CSc2nnc(CCC(N)=O)n2CC2CCCO2)C1=O.
What is the InChIKey of 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is CVHFAHJZKNKGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O5S/c1-3-18(2)15(28)25(16(29)20-18)23-14(27)10-31-17-22-21-13(7-6-12(19)26)24(17)9-11-5-4-8-30-11/h11H,3-10H2,1-2H3,(H2,19,26)(H,20,29)(H,23,27).
What are the key properties of 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 453.53 g/mol, XLogP of -0.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 43046071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).