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

C22H31N3O3S — CID 11911134

IUPAC2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2ccccc2c(=O)n1[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C22H31N3O3S/c1-15-8-6-11-19(16(15)2)25-21(27)17-9-4-5-10-18(17)24-22(25)29-14-20(26)23-12-7-13-28-3/h4-5,9-10,15-16,19H,6-8,11-14H2,1-3H3,(H,23,26)/t15-,16-,19+/m1/s1
InChIKeyYBSLGGIMIYFBAD-MDZRGWNJSA-N
MW417.58 g/mol
LogP3.64
Rot. Bonds8

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

2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 11911134) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID11911134
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2ccccc2c(=O)n1[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C22H31N3O3S/c1-15-8-6-11-19(16(15)2)25-21(27)17-9-4-5-10-18(17)24-22(25)29-14-20(26)23-12-7-13-28-3/h4-5,9-10,15-16,19H,6-8,11-14H2,1-3H3,(H,23,26)/t15-,16-,19+/m1/s1
InChIKeyYBSLGGIMIYFBAD-MDZRGWNJSA-N
XLogP3.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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
N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
CID 11924320
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-ethoxypropyl)acetamide
CID 17454712
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 11892366
N-butyl-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3245927
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11920225
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 2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 11911134) is 2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc2ccccc2c(=O)n1[C@H]1CCC[C@@H](C)[C@H]1C.
What is the InChIKey of 2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is YBSLGGIMIYFBAD-MDZRGWNJSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-15-8-6-11-19(16(15)2)25-21(27)17-9-4-5-10-18(17)24-22(25)29-14-20(26)23-12-7-13-28-3/h4-5,9-10,15-16,19H,6-8,11-14H2,1-3H3,(H,23,26)/t15-,16-,19+/m1/s1.
What are the key properties of 2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 417.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 11911134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).