N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide

C20H27N3O2S — CID 11924320

IUPACN-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1nc2ccccc2c(=O)n1[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C20H27N3O2S/c1-13-7-6-10-18(14(13)2)23-19(25)16-8-4-5-9-17(16)22-20(23)26-12-11-21-15(3)24/h4-5,8-9,13-14,18H,6-7,10-12H2,1-3H3,(H,21,24)/t13-,14-,18+/m1/s1
InChIKeyUASLYSCCBBEEMT-LBTNJELSSA-N
MW373.52 g/mol
LogP3.62
Rot. Bonds5

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

N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide (PubChem CID 11924320) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
PubChem CID11924320
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1nc2ccccc2c(=O)n1[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C20H27N3O2S/c1-13-7-6-10-18(14(13)2)23-19(25)16-8-4-5-9-17(16)22-20(23)26-12-11-21-15(3)24/h4-5,8-9,13-14,18H,6-7,10-12H2,1-3H3,(H,21,24)/t13-,14-,18+/m1/s1
InChIKeyUASLYSCCBBEEMT-LBTNJELSSA-N
XLogP3.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 11911147
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
4-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911143
4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911144
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 11911134
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 11892366
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 11892351
3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911214
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 11911213

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide?
The IUPAC name of N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide (CID 11924320) is N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide?
The canonical SMILES for N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide is CC(=O)NCCSc1nc2ccccc2c(=O)n1[C@H]1CCC[C@@H](C)[C@H]1C.
What is the InChIKey of N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide?
The InChIKey is UASLYSCCBBEEMT-LBTNJELSSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-13-7-6-10-18(14(13)2)23-19(25)16-8-4-5-9-17(16)22-20(23)26-12-11-21-15(3)24/h4-5,8-9,13-14,18H,6-7,10-12H2,1-3H3,(H,21,24)/t13-,14-,18+/m1/s1.
What are the key properties of N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide?
N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide has a molecular weight of 373.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide is sourced from PubChem (CID 11924320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).