(2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide

C22H21N5O2S — CID 2482921

IUPAC(2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide
SMILESC=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N(C)c3ccccc3)nnc12
InChIInChI=1S/C22H21N5O2S/c1-4-14-26-20(29)17-12-8-9-13-18(17)27-21(26)23-24-22(27)30-15(2)19(28)25(3)16-10-6-5-7-11-16/h4-13,15H,1,14H2,2-3H3/t15-/m0/s1
InChIKeyPEMCDVQOEPTYIO-HNNXBMFYSA-N
MW419.51 g/mol
LogP3.37
Rot. Bonds6

About (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide

(2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 2482921) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide
PubChem CID2482921
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name(2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide
SMILESC=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N(C)c3ccccc3)nnc12
InChIInChI=1S/C22H21N5O2S/c1-4-14-26-20(29)17-12-8-9-13-18(17)27-21(26)23-24-22(27)30-15(2)19(28)25(3)16-10-6-5-7-11-16/h4-13,15H,1,14H2,2-3H3/t15-/m0/s1
InChIKeyPEMCDVQOEPTYIO-HNNXBMFYSA-N
XLogP3.37
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2482933
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylacetamide
CID 2700796
N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46617787
1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508337
1-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7225066
N-(4-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 4814122
N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42970718
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 4819988
N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide
CID 4790111
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
(2R)-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-phenylpropanamide
CID 2613086
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2700818

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide (CID 2482921) is (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide is C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N(C)c3ccccc3)nnc12.
What is the InChIKey of (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is PEMCDVQOEPTYIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-4-14-26-20(29)17-12-8-9-13-18(17)27-21(26)23-24-22(27)30-15(2)19(28)25(3)16-10-6-5-7-11-16/h4-13,15H,1,14H2,2-3H3/t15-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide?
(2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 419.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 2482921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).