N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H32N4O4S2 — CID 2420536

IUPACN-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)NCC2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C26H32N4O4S2/c1-18-13-14-20(36(33,34)29(2)3)15-23(18)30-25(32)21-11-7-8-12-22(21)28-26(30)35-17-24(31)27-16-19-9-5-4-6-10-19/h7-8,11-15,19H,4-6,9-10,16-17H2,1-3H3,(H,27,31)
InChIKeyVRVXKYBVRZNGCA-UHFFFAOYSA-N
MW528.70 g/mol
LogP3.73
Rot. Bonds8

About N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2420536) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2420536
Molecular FormulaC26H32N4O4S2
Molecular Weight528.70 g/mol
Exact Mass528.19
IUPAC NameN-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)NCC2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C26H32N4O4S2/c1-18-13-14-20(36(33,34)29(2)3)15-23(18)30-25(32)21-11-7-8-12-22(21)28-26(30)35-17-24(31)27-16-19-9-5-4-6-10-19/h7-8,11-15,19H,4-6,9-10,16-17H2,1-3H3,(H,27,31)
InChIKeyVRVXKYBVRZNGCA-UHFFFAOYSA-N
XLogP3.73
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclohexylmethyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588869
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
N-(cyclohexylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 18083188
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4172431
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526601
N-carbamoyl-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7896152
methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7843946
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2420536) is N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)NCC2CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is VRVXKYBVRZNGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-18-13-14-20(36(33,34)29(2)3)15-23(18)30-25(32)21-11-7-8-12-22(21)28-26(30)35-17-24(31)27-16-19-9-5-4-6-10-19/h7-8,11-15,19H,4-6,9-10,16-17H2,1-3H3,(H,27,31).
What are the key properties of N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 528.70 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2420536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).