5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

C21H21N5O5S — CID 45180190

IUPAC5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
SMILESCC1(C2CCN(C(=O)c3ccc4c(c3)no[n+]4[O-])CC2)NC(=O)N(Cc2ccsc2)C1=O
InChIInChI=1S/C21H21N5O5S/c1-21(19(28)25(20(29)22-21)11-13-6-9-32-12-13)15-4-7-24(8-5-15)18(27)14-2-3-17-16(10-14)23-31-26(17)30/h2-3,6,9-10,12,15H,4-5,7-8,11H2,1H3,(H,22,29)
InChIKeyZVBZOJABRDEKAD-UHFFFAOYSA-N
MW455.50 g/mol
LogP1.89
Rot. Bonds4

About 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione (PubChem CID 45180190) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
PubChem CID45180190
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
SMILESCC1(C2CCN(C(=O)c3ccc4c(c3)no[n+]4[O-])CC2)NC(=O)N(Cc2ccsc2)C1=O
InChIInChI=1S/C21H21N5O5S/c1-21(19(28)25(20(29)22-21)11-13-6-9-32-12-13)15-4-7-24(8-5-15)18(27)14-2-3-17-16(10-14)23-31-26(17)30/h2-3,6,9-10,12,15H,4-5,7-8,11H2,1H3,(H,22,29)
InChIKeyZVBZOJABRDEKAD-UHFFFAOYSA-N
XLogP1.89
TPSA122.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 42317093
3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45210275
(5R)-5-methyl-5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 26282962
(5S)-5-methyl-5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 26282965
5-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 45183515
(5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 42372566
5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 45182819
5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 45177279
5-methyl-5-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 45178692
(5R)-5-methyl-5-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 42373384
(5S)-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 42438189
5-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 45173762

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione (CID 45180190) is 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione is CC1(C2CCN(C(=O)c3ccc4c(c3)no[n+]4[O-])CC2)NC(=O)N(Cc2ccsc2)C1=O.
What is the InChIKey of 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is ZVBZOJABRDEKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-21(19(28)25(20(29)22-21)11-13-6-9-32-12-13)15-4-7-24(8-5-15)18(27)14-2-3-17-16(10-14)23-31-26(17)30/h2-3,6,9-10,12,15H,4-5,7-8,11H2,1H3,(H,22,29).
What are the key properties of 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 455.50 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45180190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).