2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

C19H28N6O4S — CID 19644653

IUPAC2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNn2c(C)nnc2SCC(N)=O)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C19H28N6O4S/c1-12-23-24-18(30-11-16(20)26)25(12)21-9-13-6-7-14(15(8-13)28-5)29-10-17(27)22-19(2,3)4/h6-8,21H,9-11H2,1-5H3,(H2,20,26)(H,22,27)
InChIKeyVNHZCMIAKCUFDM-UHFFFAOYSA-N
MW436.54 g/mol
LogP1.21
Rot. Bonds10

About 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 19644653) has the molecular formula C19H28N6O4S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID19644653
Molecular FormulaC19H28N6O4S
Molecular Weight436.54 g/mol
Exact Mass436.19
IUPAC Name2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNn2c(C)nnc2SCC(N)=O)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C19H28N6O4S/c1-12-23-24-18(30-11-16(20)26)25(12)21-9-13-6-7-14(15(8-13)28-5)29-10-17(27)22-19(2,3)4/h6-8,21H,9-11H2,1-5H3,(H2,20,26)(H,22,27)
InChIKeyVNHZCMIAKCUFDM-UHFFFAOYSA-N
XLogP1.21
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide with MolForge

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Related Compounds

2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 19644623
2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
CID 19644661
N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19644611
N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997
N-tert-butyl-2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525569
N-tert-butyl-2-[2-methoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4721018
N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19644635
ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
CID 66525561
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
N-tert-butyl-2-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17295542

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (CID 19644653) is 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is COc1cc(CNn2c(C)nnc2SCC(N)=O)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is VNHZCMIAKCUFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O4S/c1-12-23-24-18(30-11-16(20)26)25(12)21-9-13-6-7-14(15(8-13)28-5)29-10-17(27)22-19(2,3)4/h6-8,21H,9-11H2,1-5H3,(H2,20,26)(H,22,27).
What are the key properties of 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 436.54 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 19644653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).