2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide

C25H31N3O3S — CID 1120171

IUPAC2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide
SMILESCC1(C)C[C@H](n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1
InChIInChI=1S/C25H31N3O3S/c1-24(2)14-17(9-12-31-24)28-22(30)20-21(27-23(28)32-15-19(26)29)18-8-4-3-7-16(18)13-25(20)10-5-6-11-25/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H2,26,29)/t17-/m1/s1
InChIKeyNFYFMGCKBREUMD-QGZVFWFLSA-N
MW453.61 g/mol
LogP3.99
Rot. Bonds4

About 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide

2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide (PubChem CID 1120171) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide
PubChem CID1120171
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide
SMILESCC1(C)C[C@H](n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1
InChIInChI=1S/C25H31N3O3S/c1-24(2)14-17(9-12-31-24)28-22(30)20-21(27-23(28)32-15-19(26)29)18-8-4-3-7-16(18)13-25(20)10-5-6-11-25/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H2,26,29)/t17-/m1/s1
InChIKeyNFYFMGCKBREUMD-QGZVFWFLSA-N
XLogP3.99
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2862949
3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 3440582
3-(2,2-dimethyloxan-4-yl)-2-(3-methylbutylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2876321
3-(2,2-dimethyloxan-4-yl)-2-pentylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 3367388
3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 136754447
3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 163183714
N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide
CID 40597495
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
4-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[5H-benzo[f]quinoxaline-6,1'-cyclopentane]-3-one
CID 23849830
(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate
CID 126575010
2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide
CID 46871604
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide?
The IUPAC name of 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide (CID 1120171) is 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide is CC1(C)C[C@H](n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1.
What is the InChIKey of 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide?
The InChIKey is NFYFMGCKBREUMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-24(2)14-17(9-12-31-24)28-22(30)20-21(27-23(28)32-15-19(26)29)18-8-4-3-7-16(18)13-25(20)10-5-6-11-25/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H2,26,29)/t17-/m1/s1.
What are the key properties of 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide?
2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide has a molecular weight of 453.61 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide is sourced from PubChem (CID 1120171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).