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

C29H33N3O2S — CID 23612512

IUPACN-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
SMILESCCCCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C29H33N3O2S/c1-2-3-17-32-27(34)25-26(23-14-8-7-13-22(23)18-29(25)15-9-10-16-29)31-28(32)35-20-24(33)30-19-21-11-5-4-6-12-21/h4-8,11-14H,2-3,9-10,15-20H2,1H3,(H,30,33)
InChIKeyHLLFQIHKKCBDTK-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.49
Rot. Bonds8

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

N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide (PubChem CID 23612512) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
PubChem CID23612512
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC NameN-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
SMILESCCCCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C29H33N3O2S/c1-2-3-17-32-27(34)25-26(23-14-8-7-13-22(23)18-29(25)15-9-10-16-29)31-28(32)35-20-24(33)30-19-21-11-5-4-6-12-21/h4-8,11-14H,2-3,9-10,15-20H2,1H3,(H,30,33)
InChIKeyHLLFQIHKKCBDTK-UHFFFAOYSA-N
XLogP5.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2721868
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2862958
5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 4067557
N-benzyl-2-[(5-butyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]acetamide
CID 50771036
(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate
CID 126575010
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 134122164

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide (CID 23612512) is N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide is CCCCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide?
The InChIKey is HLLFQIHKKCBDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-2-3-17-32-27(34)25-26(23-14-8-7-13-22(23)18-29(25)15-9-10-16-29)31-28(32)35-20-24(33)30-19-21-11-5-4-6-12-21/h4-8,11-14H,2-3,9-10,15-20H2,1H3,(H,30,33).
What are the key properties of N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide?
N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide has a molecular weight of 487.67 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide is sourced from PubChem (CID 23612512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).