4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C19H24N6O2S — CID 9440399

IUPAC4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@@H](Sc1nnnn1C1CCCC1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C19H24N6O2S/c1-12(28-18-21-22-23-25(18)13-8-4-5-9-13)16(26)24-15-11-7-6-10-14(15)20-17(27)19(24,2)3/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,20,27)/t12-/m1/s1
InChIKeyGYPMYOYVWPQKPL-GFCCVEGCSA-N
MW400.51 g/mol
LogP3.03
Rot. Bonds4

About 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 9440399) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID9440399
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@@H](Sc1nnnn1C1CCCC1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C19H24N6O2S/c1-12(28-18-21-22-23-25(18)13-8-4-5-9-13)16(26)24-15-11-7-6-10-14(15)20-17(27)19(24,2)3/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,20,27)/t12-/m1/s1
InChIKeyGYPMYOYVWPQKPL-GFCCVEGCSA-N
XLogP3.03
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Related Compounds

4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 55419533
4-[(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 51491481
4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41210631
4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24500649
4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41103064
3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8937794
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8890367
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
4-[(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8889349
4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9292330
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 9440399) is 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@@H](Sc1nnnn1C1CCCC1)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is GYPMYOYVWPQKPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-12(28-18-21-22-23-25(18)13-8-4-5-9-13)16(26)24-15-11-7-6-10-14(15)20-17(27)19(24,2)3/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,20,27)/t12-/m1/s1.
What are the key properties of 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 400.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 9440399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).