N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H31N3O3S — CID 2700682

IUPACN-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOC[C@H](C)n1c(SCC(=O)NC2CCCCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O3S/c1-16(14-28-2)25-21(27)18-12-8-9-13-19(18)24-22(25)29-15-20(26)23-17-10-6-4-3-5-7-11-17/h8-9,12-13,16-17H,3-7,10-11,14-15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyYQLLDIDYYKHGCL-INIZCTEOSA-N
MW417.58 g/mol
LogP3.93
Rot. Bonds7

About N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2700682) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2700682
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOC[C@H](C)n1c(SCC(=O)NC2CCCCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O3S/c1-16(14-28-2)25-21(27)18-12-8-9-13-19(18)24-22(25)29-15-20(26)23-17-10-6-4-3-5-7-11-17/h8-9,12-13,16-17H,3-7,10-11,14-15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyYQLLDIDYYKHGCL-INIZCTEOSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087998
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979979
N-(2-ethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2362382
2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 2432141
N-(3-chlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2521955
N-(3-methoxyphenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42964055
N-cyclohexyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1073126
3-(1-methoxypropan-2-yl)-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 3941274
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylpropanamide
CID 40681888
N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
N-(cyclohexylcarbamoyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2627144
3-[(2S)-1-methoxypropan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2097838

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2700682) is N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide is COC[C@H](C)n1c(SCC(=O)NC2CCCCCCC2)nc2ccccc2c1=O.
What is the InChIKey of N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is YQLLDIDYYKHGCL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16(14-28-2)25-21(27)18-12-8-9-13-19(18)24-22(25)29-15-20(26)23-17-10-6-4-3-5-7-11-17/h8-9,12-13,16-17H,3-7,10-11,14-15H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 417.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2700682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).