N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide

C22H31N3O3S — CID 8581829

IUPACN-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
SMILESCCCCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C22H31N3O3S/c1-3-4-5-9-16(2)23-20(26)15-29-22-24-19-12-7-6-11-18(19)21(27)25(22)14-17-10-8-13-28-17/h6-7,11-12,16-17H,3-5,8-10,13-15H2,1-2H3,(H,23,26)/t16-,17+/m0/s1
InChIKeyGNMSGQXSTLJYET-DLBZAZTESA-N
MW417.58 g/mol
LogP3.75
Rot. Bonds10

About N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide

N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 8581829) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
PubChem CID8581829
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
SMILESCCCCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C22H31N3O3S/c1-3-4-5-9-16(2)23-20(26)15-29-22-24-19-12-7-6-11-18(19)21(27)25(22)14-17-10-8-13-28-17/h6-7,11-12,16-17H,3-5,8-10,13-15H2,1-2H3,(H,23,26)/t16-,17+/m0/s1
InChIKeyGNMSGQXSTLJYET-DLBZAZTESA-N
XLogP3.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-methylbutan-2-yl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869030
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 17414682
N-(1-cyclopropylethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 51215577
N-(2-methylbutan-2-yl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 8581837
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 112781706
2-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]-N-propylacetamide
CID 8581793
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 42974950
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 8581839

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide (CID 8581829) is N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide is CCCCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1.
What is the InChIKey of N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide?
The InChIKey is GNMSGQXSTLJYET-DLBZAZTESA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-3-4-5-9-16(2)23-20(26)15-29-22-24-19-12-7-6-11-18(19)21(27)25(22)14-17-10-8-13-28-17/h6-7,11-12,16-17H,3-5,8-10,13-15H2,1-2H3,(H,23,26)/t16-,17+/m0/s1.
What are the key properties of N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide?
N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 417.58 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 8581829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).