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

C23H33N3O3S — CID 11905581

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOCCCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C23H33N3O3S/c1-4-29-14-8-13-26-22(28)18-10-5-6-11-20(18)25-23(26)30-15-21(27)24-19-12-7-9-16(2)17(19)3/h5-6,10-11,16-17,19H,4,7-9,12-15H2,1-3H3,(H,24,27)/t16-,17+,19-/m1/s1
InChIKeyQRVOMBUQWXQUAQ-ZIFCJYIRSA-N
MW431.60 g/mol
LogP3.86
Rot. Bonds9

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

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 11905581) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID11905581
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOCCCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C23H33N3O3S/c1-4-29-14-8-13-26-22(28)18-10-5-6-11-20(18)25-23(26)30-15-21(27)24-19-12-7-9-16(2)17(19)3/h5-6,10-11,16-17,19H,4,7-9,12-15H2,1-3H3,(H,24,27)/t16-,17+,19-/m1/s1
InChIKeyQRVOMBUQWXQUAQ-ZIFCJYIRSA-N
XLogP3.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696328
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939265
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11920225
methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 11934463
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3932830
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4283947
2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7465789
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98306122

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 11905581) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOCCCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc2c1=O.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is QRVOMBUQWXQUAQ-ZIFCJYIRSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-4-29-14-8-13-26-22(28)18-10-5-6-11-20(18)25-23(26)30-15-21(27)24-19-12-7-9-16(2)17(19)3/h5-6,10-11,16-17,19H,4,7-9,12-15H2,1-3H3,(H,24,27)/t16-,17+,19-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 431.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 11905581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).