2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide

C21H30N6O3S — CID 43046753

IUPAC2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(CCC(N)=O)n2CC(C)C)c(C)c1
InChIInChI=1S/C21H30N6O3S/c1-12(2)11-27-18(9-8-17(22)28)25-26-21(27)31-15(5)19(29)24-20(30)23-16-7-6-13(3)10-14(16)4/h6-7,10,12,15H,8-9,11H2,1-5H3,(H2,22,28)(H2,23,24,29,30)
InChIKeyYDUJKXMZKJIYLG-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.80
Rot. Bonds9

About 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide

2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (PubChem CID 43046753) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.

Molecular Properties

Compound Name2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
PubChem CID43046753
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(CCC(N)=O)n2CC(C)C)c(C)c1
InChIInChI=1S/C21H30N6O3S/c1-12(2)11-27-18(9-8-17(22)28)25-26-21(27)31-15(5)19(29)24-20(30)23-16-7-6-13(3)10-14(16)4/h6-7,10,12,15H,8-9,11H2,1-5H3,(H2,22,28)(H2,23,24,29,30)
InChIKeyYDUJKXMZKJIYLG-UHFFFAOYSA-N
XLogP2.80
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 46822664
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 9383228
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 55541524
3-[5-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624425
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8964159
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 55425202
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046742
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383221
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 46626061
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 8964103
(2S)-2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743330
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 25332600

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (CID 43046753) is 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.
What is the SMILES notation for 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The canonical SMILES for 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is Cc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(CCC(N)=O)n2CC(C)C)c(C)c1.
What is the InChIKey of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The InChIKey is YDUJKXMZKJIYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-12(2)11-27-18(9-8-17(22)28)25-26-21(27)31-15(5)19(29)24-20(30)23-16-7-6-13(3)10-14(16)4/h6-7,10,12,15H,8-9,11H2,1-5H3,(H2,22,28)(H2,23,24,29,30).
What are the key properties of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide has a molecular weight of 446.58 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is sourced from PubChem (CID 43046753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).