2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide

C39H44ClN5O2S — CID 142229058

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CC(SCc2ccc(Cl)cc2)C(=O)NCC2CCC3(CC2)C[C@@H]3C2NC2c2nc(N(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C39H44ClN5O2S/c1-24-8-12-27(13-9-24)32(46)20-33(48-23-26-10-14-28(40)15-11-26)38(47)41-22-25-16-18-39(19-17-25)21-30(39)34-35(43-34)36-42-31-7-5-4-6-29(31)37(44-36)45(2)3/h4-15,25,30,33-35,43H,16-23H2,1-3H3,(H,41,47)/t25?,30-,33?,34?,35?,39?/m1/s1
InChIKeyXXYJBBCCJWNABM-JYTMFGLRSA-N
MW682.33 g/mol
LogP7.56
Rot. Bonds12

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 142229058) has the molecular formula C39H44ClN5O2S and a molecular weight of 682.33 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID142229058
Molecular FormulaC39H44ClN5O2S
Molecular Weight682.33 g/mol
Exact Mass681.29
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CC(SCc2ccc(Cl)cc2)C(=O)NCC2CCC3(CC2)C[C@@H]3C2NC2c2nc(N(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C39H44ClN5O2S/c1-24-8-12-27(13-9-24)32(46)20-33(48-23-26-10-14-28(40)15-11-26)38(47)41-22-25-16-18-39(19-17-25)21-30(39)34-35(43-34)36-42-31-7-5-4-6-29(31)37(44-36)45(2)3/h4-15,25,30,33-35,43H,16-23H2,1-3H3,(H,41,47)/t25?,30-,33?,34?,35?,39?/m1/s1
InChIKeyXXYJBBCCJWNABM-JYTMFGLRSA-N
XLogP7.56
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.33
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide
CID 142229735
4-chloro-N-(cyclohexylmethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142229210
5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 161077200
N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-4-methylbenzamide
CID 142230676
N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide
CID 142228420
1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 68957723
N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]-5-thiophen-2-ylpentanamide
CID 142229217
2-chloro-N-[[4-[2-[4-(dimethylamino)quinazolin-2-yl]cyclopropyl]cyclohexyl]methyl]-4-fluorobenzamide
CID 142230884
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-methylbenzamide
CID 10296688
4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine
CID 142229164
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
CID 7021292
[2-[(4-methylcyclohexyl)methylamino]-2-oxo-1-phenylethyl] acetate;N,N,2-trimethylquinazolin-4-amine
CID 142229573

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 142229058) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CC(SCc2ccc(Cl)cc2)C(=O)NCC2CCC3(CC2)C[C@@H]3C2NC2c2nc(N(C)C)c3ccccc3n2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is XXYJBBCCJWNABM-JYTMFGLRSA-N. The full InChI is InChI=1S/C39H44ClN5O2S/c1-24-8-12-27(13-9-24)32(46)20-33(48-23-26-10-14-28(40)15-11-26)38(47)41-22-25-16-18-39(19-17-25)21-30(39)34-35(43-34)36-42-31-7-5-4-6-29(31)37(44-36)45(2)3/h4-15,25,30,33-35,43H,16-23H2,1-3H3,(H,41,47)/t25?,30-,33?,34?,35?,39?/m1/s1.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 682.33 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[(2S)-2-[3-[4-(dimethylamino)quinazolin-2-yl]aziridin-2-yl]spiro[2.5]octan-6-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 142229058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).