N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide

C24H38N6O4S — CID 2950307

IUPACN-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CNn2c(C)nnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C24H38N6O4S/c1-9-33-19-12-17(10-11-18(19)34-14-20(31)26-23(3,4)5)13-25-30-16(2)28-29-22(30)35-15-21(32)27-24(6,7)8/h10-12,25H,9,13-15H2,1-8H3,(H,26,31)(H,27,32)
InChIKeyJQBSYSZTSWWUNE-UHFFFAOYSA-N
MW506.67 g/mol
LogP3.03
Rot. Bonds11

About N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide

N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 2950307) has the molecular formula C24H38N6O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide
PubChem CID2950307
Molecular FormulaC24H38N6O4S
Molecular Weight506.67 g/mol
Exact Mass506.27
IUPAC NameN-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CNn2c(C)nnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C24H38N6O4S/c1-9-33-19-12-17(10-11-18(19)34-14-20(31)26-23(3,4)5)13-25-30-16(2)28-29-22(30)35-15-21(32)27-24(6,7)8/h10-12,25H,9,13-15H2,1-8H3,(H,26,31)(H,27,32)
InChIKeyJQBSYSZTSWWUNE-UHFFFAOYSA-N
XLogP3.03
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide with MolForge

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Related Compounds

N-[2-(3,4-Diethoxyphenyl)ethyl]-2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamide
CID 16030136
N-tert-Butyl-2-[2-methoxy-4-([1,2,4]triazol-4-ylaminomethyl)-phenoxy]-acetamide
CID 834090
2-[5-(3,4-Dimethoxy-phenyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-isopropyl-acetamide
CID 646266
N-(tert-butyl)-2-{[4-({4-[2-(tert-butylamino)-2-oxoethoxy]-3-ethoxybenzyl}amino)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2951487
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2120188
N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 979435
2-{4-[({3-[(4-fluorobenzyl)thio]-5-methyl-4H-1,2,4-triazol-4-yl}amino)methyl]-2-methoxyphenoxy}acetamide
CID 2200868
3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine
CID 2214800
2-[5-(1,4-benzodioxan-2-yl)-4h-1,2,4-triazol-3-ylthio]-N-(3,4-dimethoxyphenethyl)acetamide
CID 128963000
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4589220
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4984637
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 8379139

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide (CID 2950307) is N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(CNn2c(C)nnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide?
The InChIKey is JQBSYSZTSWWUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O4S/c1-9-33-19-12-17(10-11-18(19)34-14-20(31)26-23(3,4)5)13-25-30-16(2)28-29-22(30)35-15-21(32)27-24(6,7)8/h10-12,25H,9,13-15H2,1-8H3,(H,26,31)(H,27,32).
What are the key properties of N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide?
N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 506.67 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 2950307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).