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

C20H29N5O4S — CID 46626061

IUPAC2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc(CCC(N)=O)n2CC(C)C)cc1OC
InChIInChI=1S/C20H29N5O4S/c1-12(2)11-25-18(9-8-17(21)26)23-24-20(25)30-13(3)19(27)22-14-6-7-15(28-4)16(10-14)29-5/h6-7,10,12-13H,8-9,11H2,1-5H3,(H2,21,26)(H,22,27)
InChIKeyNJLPCBOXFONKAV-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.49
Rot. Bonds11

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

2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 46626061) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID46626061
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Name2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc(CCC(N)=O)n2CC(C)C)cc1OC
InChIInChI=1S/C20H29N5O4S/c1-12(2)11-25-18(9-8-17(21)26)23-24-20(25)30-13(3)19(27)22-14-6-7-15(28-4)16(10-14)29-5/h6-7,10,12-13H,8-9,11H2,1-5H3,(H2,21,26)(H,22,27)
InChIKeyNJLPCBOXFONKAV-UHFFFAOYSA-N
XLogP2.49
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383221
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 8964103
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
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9383743
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 9383228
ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387722
3-[5-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8964285
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
CID 9383728
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 43046753
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8959833
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 29252467

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-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide (CID 46626061) is 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)Sc2nnc(CCC(N)=O)n2CC(C)C)cc1OC.
What is the InChIKey of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is NJLPCBOXFONKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S/c1-12(2)11-25-18(9-8-17(21)26)23-24-20(25)30-13(3)19(27)22-14-6-7-15(28-4)16(10-14)29-5/h6-7,10,12-13H,8-9,11H2,1-5H3,(H2,21,26)(H,22,27).
What are the key properties of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 435.55 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 46626061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).