N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide

C22H21N5O2S — CID 17463603

IUPACN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCSc2nccn2C)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-25-19-6-4-3-5-18(19)21(29)27(15)17-9-7-16(8-10-17)20(28)23-12-14-30-22-24-11-13-26(22)2/h3-11,13H,12,14H2,1-2H3,(H,23,28)
InChIKeyMHPQCASALVUMAO-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.95
Rot. Bonds6

About N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide

N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide (PubChem CID 17463603) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
PubChem CID17463603
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCSc2nccn2C)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-25-19-6-4-3-5-18(19)21(29)27(15)17-9-7-16(8-10-17)20(28)23-12-14-30-22-24-11-13-26(22)2/h3-11,13H,12,14H2,1-2H3,(H,23,28)
InChIKeyMHPQCASALVUMAO-UHFFFAOYSA-N
XLogP2.95
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 60613873
N-[2-(3-chlorophenyl)ethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 55368453
N-[[4-(methoxymethyl)phenyl]methyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46415784
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 86878908
4-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 7294843
3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
CID 39969916
1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea
CID 35785421
N-(2-ethyl-3-hydroxy-2-methylbutyl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 71910593
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 31141116
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 39776818
N-(3-iodo-4-methylphenyl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46809727

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide (CID 17463603) is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide is Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCSc2nccn2C)cc1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
The InChIKey is MHPQCASALVUMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-25-19-6-4-3-5-18(19)21(29)27(15)17-9-7-16(8-10-17)20(28)23-12-14-30-22-24-11-13-26(22)2/h3-11,13H,12,14H2,1-2H3,(H,23,28).
What are the key properties of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide?
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide has a molecular weight of 419.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide is sourced from PubChem (CID 17463603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).