(2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide

C26H22N6O2S — CID 92733857

IUPAC(2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide
SMILESCc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)N[C@@H](C(N)=O)c4ccccc4)n23)cc1
InChIInChI=1S/C26H22N6O2S/c1-16-11-13-18(14-12-16)24-28-20-10-6-5-9-19(20)25-30-31-26(32(24)25)35-15-21(33)29-22(23(27)34)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H2,27,34)(H,29,33)/t22-/m1/s1
InChIKeyMLNZMJDSERRVMW-JOCHJYFZSA-N
MW482.57 g/mol
LogP3.69
Rot. Bonds7

About (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide

(2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide (PubChem CID 92733857) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide
PubChem CID92733857
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC Name(2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide
SMILESCc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)N[C@@H](C(N)=O)c4ccccc4)n23)cc1
InChIInChI=1S/C26H22N6O2S/c1-16-11-13-18(14-12-16)24-28-20-10-6-5-9-19(20)25-30-31-26(32(24)25)35-15-21(33)29-22(23(27)34)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H2,27,34)(H,29,33)/t22-/m1/s1
InChIKeyMLNZMJDSERRVMW-JOCHJYFZSA-N
XLogP3.69
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 25300698
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 25300696
N-(3-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 50815404
N-cyclopentyl-2-[(5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 50815432
2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 50755382
(2S)-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-2-phenylacetamide
CID 42377293
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 43817136
2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile
CID 46368024
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 3227410
N-(4-fluorophenyl)-N-methyl-2-[(5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 22587822
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide
CID 1430983

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide?
The IUPAC name of (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide (CID 92733857) is (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide is Cc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)N[C@@H](C(N)=O)c4ccccc4)n23)cc1.
What is the InChIKey of (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide?
The InChIKey is MLNZMJDSERRVMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22N6O2S/c1-16-11-13-18(14-12-16)24-28-20-10-6-5-9-19(20)25-30-31-26(32(24)25)35-15-21(33)29-22(23(27)34)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H2,27,34)(H,29,33)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide?
(2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide has a molecular weight of 482.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 92733857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).