4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile

C20H25N3OS — CID 11911144

IUPAC4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
SMILESC[C@H]1[C@H](n2c(SCCCC#N)nc3ccccc3c2=O)CCC[C@@H]1C
InChIInChI=1S/C20H25N3OS/c1-14-8-7-11-18(15(14)2)23-19(24)16-9-3-4-10-17(16)22-20(23)25-13-6-5-12-21/h3-4,9-10,14-15,18H,5-8,11,13H2,1-2H3/t14-,15+,18+/m0/s1
InChIKeyLLKZWRUIIBCJLB-HDMKZQKVSA-N
MW355.51 g/mol
LogP4.79
Rot. Bonds5

About 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile

4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile (PubChem CID 11911144) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
PubChem CID11911144
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
SMILESC[C@H]1[C@H](n2c(SCCCC#N)nc3ccccc3c2=O)CCC[C@@H]1C
InChIInChI=1S/C20H25N3OS/c1-14-8-7-11-18(15(14)2)23-19(24)16-9-3-4-10-17(16)22-20(23)25-13-6-5-12-21/h3-4,9-10,14-15,18H,5-8,11,13H2,1-2H3/t14-,15+,18+/m0/s1
InChIKeyLLKZWRUIIBCJLB-HDMKZQKVSA-N
XLogP4.79
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile with MolForge

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Related Compounds

4-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911143
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
CID 11924320
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
CID 60564818
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 11911108
2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 11911147
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 11935089
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 8954173
3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911214

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile (CID 11911144) is 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile is C[C@H]1[C@H](n2c(SCCCC#N)nc3ccccc3c2=O)CCC[C@@H]1C.
What is the InChIKey of 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
The InChIKey is LLKZWRUIIBCJLB-HDMKZQKVSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-14-8-7-11-18(15(14)2)23-19(24)16-9-3-4-10-17(16)22-20(23)25-13-6-5-12-21/h3-4,9-10,14-15,18H,5-8,11,13H2,1-2H3/t14-,15+,18+/m0/s1.
What are the key properties of 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile?
4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile has a molecular weight of 355.51 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile is sourced from PubChem (CID 11911144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).