(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

C28H27N5O2S — CID 41381612

IUPAC(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)nnc12
InChIInChI=1S/C28H27N5O2S/c1-17(2)20-13-15-21(16-14-20)29-25(34)19(4)36-28-31-30-27-32(23-11-7-5-9-18(23)3)26(35)22-10-6-8-12-24(22)33(27)28/h5-17,19H,1-4H3,(H,29,34)/t19-/m0/s1
InChIKeyUNBJOEDKAVNINZ-IBGZPJMESA-N
MW497.62 g/mol
LogP5.58
Rot. Bonds6

About (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 41381612) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID41381612
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)nnc12
InChIInChI=1S/C28H27N5O2S/c1-17(2)20-13-15-21(16-14-20)29-25(34)19(4)36-28-31-30-27-32(23-11-7-5-9-18(23)3)26(35)22-10-6-8-12-24(22)33(27)28/h5-17,19H,1-4H3,(H,29,34)/t19-/m0/s1
InChIKeyUNBJOEDKAVNINZ-IBGZPJMESA-N
XLogP5.58
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16512881
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16506887
N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42971161
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 24501090
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46669177
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propylpropanamide
CID 46626791
N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide
CID 55390549
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55504613
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16515930
(2S)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257096
N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42984170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 41381612) is (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)nnc12.
What is the InChIKey of (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is UNBJOEDKAVNINZ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-17(2)20-13-15-21(16-14-20)29-25(34)19(4)36-28-31-30-27-32(23-11-7-5-9-18(23)3)26(35)22-10-6-8-12-24(22)33(27)28/h5-17,19H,1-4H3,(H,29,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 497.62 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 41381612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).