N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide

C25H26N6O3S — CID 5097789

IUPACN-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C25H26N6O3S/c1-17-14-21(30-29-17)28-23(33)16-35-25-27-20-11-6-5-10-19(20)24(34)31(25)13-7-12-22(32)26-15-18-8-3-2-4-9-18/h2-6,8-11,14H,7,12-13,15-16H2,1H3,(H,26,32)(H2,28,29,30,33)
InChIKeyZWEOMTILKLVITE-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.26
Rot. Bonds10

About N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide

N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide (PubChem CID 5097789) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
PubChem CID5097789
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C25H26N6O3S/c1-17-14-21(30-29-17)28-23(33)16-35-25-27-20-11-6-5-10-19(20)24(34)31(25)13-7-12-22(32)26-15-18-8-3-2-4-9-18/h2-6,8-11,14H,7,12-13,15-16H2,1H3,(H,26,32)(H2,28,29,30,33)
InChIKeyZWEOMTILKLVITE-UHFFFAOYSA-N
XLogP3.26
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-{4-[1-Oxo-4-(1H-pyrazol-3-ylamino)-1H-phthalazin-2-ylmethyl]phenyl}acetamide
CID 11545541
2-Benzyl-4-(5-methyl-1h-pyrazol-3-ylamino)-2h-phthalazin-1-one
CID 11587983
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2102986
2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 3240840
2-[(4-keto-3-phenethyl-benzothiopheno[3,2-d]pyrimidin-2-yl)thio]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 3627482
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3987313
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6866193
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2081425
N-(5-methyl-1H-pyrazol-3-yl)-2-[[3-oxo-2-(phenylmethyl)-2H-imidazo[1,2-c]quinazolin-5-yl]thio]acetamide
CID 3243616
N'-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]acetohydrazide
CID 6888804
N-[(1E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-azavinyl]-2-[3-(2-methylphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]acetamide
CID 6901770
N-Butyl-2-{[5-(2-ethylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135437058

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?
The IUPAC name of N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide (CID 5097789) is N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide.
What is the SMILES notation for N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?
The canonical SMILES for N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide is Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccccc2)n[nH]1.
What is the InChIKey of N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?
The InChIKey is ZWEOMTILKLVITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-17-14-21(30-29-17)28-23(33)16-35-25-27-20-11-6-5-10-19(20)24(34)31(25)13-7-12-22(32)26-15-18-8-3-2-4-9-18/h2-6,8-11,14H,7,12-13,15-16H2,1H3,(H,26,32)(H2,28,29,30,33).
What are the key properties of N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?
N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide has a molecular weight of 490.59 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 5097789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).