2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide

C27H29N3O2S — CID 1126088

IUPAC2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
SMILESCc1ccc(Cn2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C27H29N3O2S/c1-18-9-11-19(12-10-18)16-30-25(32)23-24(29-26(30)33-17-22(28)31)21-8-4-3-7-20(21)15-27(23)13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-17H2,1H3,(H2,28,31)
InChIKeyHADXCQZYWZZDMP-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.60
Rot. Bonds5

About 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide

2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide (PubChem CID 1126088) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
PubChem CID1126088
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
SMILESCc1ccc(Cn2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C27H29N3O2S/c1-18-9-11-19(12-10-18)16-30-25(32)23-24(29-26(30)33-17-22(28)31)21-8-4-3-7-20(21)15-27(23)13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-17H2,1H3,(H2,28,31)
InChIKeyHADXCQZYWZZDMP-UHFFFAOYSA-N
XLogP4.60
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate
CID 126575010
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
2-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanylacetamide
CID 1120171
2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide
CID 46871604
N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
CID 23612512
3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2862958
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3830589
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
CID 2967958
(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one
CID 1297675

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide (CID 1126088) is 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide is Cc1ccc(Cn2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide?
The InChIKey is HADXCQZYWZZDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-18-9-11-19(12-10-18)16-30-25(32)23-24(29-26(30)33-17-22(28)31)21-8-4-3-7-20(21)15-27(23)13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-17H2,1H3,(H2,28,31).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide?
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide has a molecular weight of 459.62 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide is sourced from PubChem (CID 1126088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).