N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C27H29N3O3S — CID 5219561

IUPACN-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H29N3O3S/c1-33-21-6-4-5-20(12-21)30-25(32)22-7-2-3-8-23(22)28-26(30)34-16-24(31)29-27-13-17-9-18(14-27)11-19(10-17)15-27/h2-8,12,17-19H,9-11,13-16H2,1H3,(H,29,31)
InChIKeyUIAFAIIRUVTTOF-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.57
Rot. Bonds6

About N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5219561) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID5219561
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H29N3O3S/c1-33-21-6-4-5-20(12-21)30-25(32)22-7-2-3-8-23(22)28-26(30)34-16-24(31)29-27-13-17-9-18(14-27)11-19(10-17)15-27/h2-8,12,17-19H,9-11,13-16H2,1H3,(H,29,31)
InChIKeyUIAFAIIRUVTTOF-UHFFFAOYSA-N
XLogP4.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1073126
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2392047
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3149628
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
N-(1-adamantyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3299749
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23935366
4-[[2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 27905509
N-[4-(diethylamino)phenyl]-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533093
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one
CID 3977146
N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2365711

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5219561) is N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)c1.
What is the InChIKey of N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is UIAFAIIRUVTTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-33-21-6-4-5-20(12-21)30-25(32)22-7-2-3-8-23(22)28-26(30)34-16-24(31)29-27-13-17-9-18(14-27)11-19(10-17)15-27/h2-8,12,17-19H,9-11,13-16H2,1H3,(H,29,31).
What are the key properties of N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 475.61 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5219561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).