4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C25H29N5O3S — CID 41210631

IUPAC4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C25H29N5O3S/c1-16(22(31)30-19-13-8-7-12-18(19)26-23(32)25(30,2)3)34-24-28-27-21(20-14-9-15-33-20)29(24)17-10-5-4-6-11-17/h7-9,12-17H,4-6,10-11H2,1-3H3,(H,26,32)/t16-/m1/s1
InChIKeyRHHIJTSNPCHKHG-MRXNPFEDSA-N
MW479.61 g/mol
LogP5.29
Rot. Bonds5

About 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 41210631) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID41210631
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C25H29N5O3S/c1-16(22(31)30-19-13-8-7-12-18(19)26-23(32)25(30,2)3)34-24-28-27-21(20-14-9-15-33-20)29(24)17-10-5-4-6-11-17/h7-9,12-17H,4-6,10-11H2,1-3H3,(H,26,32)/t16-/m1/s1
InChIKeyRHHIJTSNPCHKHG-MRXNPFEDSA-N
XLogP5.29
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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-[(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
4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9440399
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46678042
(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7817923
4-[2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24579146
4-[(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 51491481
4-[(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8547152
4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41142947
3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8937794
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41157038
(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 40812864

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 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) is 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is RHHIJTSNPCHKHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-16(22(31)30-19-13-8-7-12-18(19)26-23(32)25(30,2)3)34-24-28-27-21(20-14-9-15-33-20)29(24)17-10-5-4-6-11-17/h7-9,12-17H,4-6,10-11H2,1-3H3,(H,26,32)/t16-/m1/s1.
What are the key properties of 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 479.61 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 41210631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).