5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione

C17H18N4O4S — CID 138034704

IUPAC5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione
SMILESCC1(C2CCCN(C(=O)c3ccc4oc(=S)[nH]c4c3)C2)NC(=O)NC1=O
InChIInChI=1S/C17H18N4O4S/c1-17(14(23)19-15(24)20-17)10-3-2-6-21(8-10)13(22)9-4-5-12-11(7-9)18-16(26)25-12/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,26)(H2,19,20,23,24)
InChIKeyUQJRJGNQRQQTLN-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.94
Rot. Bonds2

About 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione

5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione (PubChem CID 138034704) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione
PubChem CID138034704
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione
SMILESCC1(C2CCCN(C(=O)c3ccc4oc(=S)[nH]c4c3)C2)NC(=O)NC1=O
InChIInChI=1S/C17H18N4O4S/c1-17(14(23)19-15(24)20-17)10-3-2-6-21(8-10)13(22)9-4-5-12-11(7-9)18-16(26)25-12/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,26)(H2,19,20,23,24)
InChIKeyUQJRJGNQRQQTLN-UHFFFAOYSA-N
XLogP1.94
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-benzamidoethyl)-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carboxamide
CID 136515791
tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 102561604
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95897770
2,2-dimethyl-N-[[1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 102558752
2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 99813188
(5S)-5-methyl-5-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 95971979
N-(furan-2-ylmethyl)-N-methyl-2-[(3S)-3-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]acetamide
CID 95780908
[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99813177
[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 95931355
(5R)-5-[4-[(3R)-3-aminopiperidine-1-carbonyl]phenyl]-5-methylimidazolidine-2,4-dione
CID 124593322
[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 100617247
2-[(2S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-2-yl]acetamide
CID 99564778

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione (CID 138034704) is 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione is CC1(C2CCCN(C(=O)c3ccc4oc(=S)[nH]c4c3)C2)NC(=O)NC1=O.
What is the InChIKey of 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is UQJRJGNQRQQTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-17(14(23)19-15(24)20-17)10-3-2-6-21(8-10)13(22)9-4-5-12-11(7-9)18-16(26)25-12/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,26)(H2,19,20,23,24).
What are the key properties of 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione?
5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 374.42 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[1-(2-sulfanylidene-3H-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 138034704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).