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

C19H27ClN6O4S — CID 19644661

IUPAC2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNn2c(C)nnc2SCC(N)=O)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C19H27ClN6O4S/c1-11-24-25-18(31-10-15(21)27)26(11)22-8-12-6-13(20)17(14(7-12)29-5)30-9-16(28)23-19(2,3)4/h6-7,22H,8-10H2,1-5H3,(H2,21,27)(H,23,28)
InChIKeyBUXZWSQNDNNTPD-UHFFFAOYSA-N
MW470.98 g/mol
LogP1.86
Rot. Bonds10

About 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

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 (PubChem CID 19644661) has the molecular formula C19H27ClN6O4S and a molecular weight of 470.98 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-chloro-6-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-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID19644661
Molecular FormulaC19H27ClN6O4S
Molecular Weight470.98 g/mol
Exact Mass470.15
IUPAC Name2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNn2c(C)nnc2SCC(N)=O)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C19H27ClN6O4S/c1-11-24-25-18(31-10-15(21)27)26(11)22-8-12-6-13(20)17(14(7-12)29-5)30-9-16(28)23-19(2,3)4/h6-7,22H,8-10H2,1-5H3,(H2,21,27)(H,23,28)
InChIKeyBUXZWSQNDNNTPD-UHFFFAOYSA-N
XLogP1.86
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 51.86
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-chloro-6-methoxyphenoxy]-N-tert-butylacetamide with MolForge

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Related Compounds

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
2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 19644623
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19644635
N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19644611
2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylamino]-N-methylacetamide
CID 43214903
2-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenoxy]acetamide
CID 834045
N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
CID 19644670
2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide
CID 4726576
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]acetamide
CID 4720907
N-tert-butyl-2-[4-(butylaminomethyl)-2-chloro-6-ethoxyphenoxy]acetamide;hydrochloride
CID 2951353
2-[2-chloro-4-[[[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-6-methoxyphenoxy]acetamide
CID 19644434

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-chloro-6-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-chloro-6-methoxyphenoxy]-N-tert-butylacetamide (CID 19644661) is 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.
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-chloro-6-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-chloro-6-methoxyphenoxy]-N-tert-butylacetamide is COc1cc(CNn2c(C)nnc2SCC(N)=O)cc(Cl)c1OCC(=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-chloro-6-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is BUXZWSQNDNNTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O4S/c1-11-24-25-18(31-10-15(21)27)26(11)22-8-12-6-13(20)17(14(7-12)29-5)30-9-16(28)23-19(2,3)4/h6-7,22H,8-10H2,1-5H3,(H2,21,27)(H,23,28).
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-chloro-6-methoxyphenoxy]-N-tert-butylacetamide?
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 has a molecular weight of 470.98 g/mol, XLogP of 1.86, 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-chloro-6-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 19644661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).