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

C23H36N6O4S — CID 2951487

IUPACN-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CNn2cnnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C23H36N6O4S/c1-8-32-18-11-16(9-10-17(18)33-13-19(30)26-22(2,3)4)12-25-29-15-24-28-21(29)34-14-20(31)27-23(5,6)7/h9-11,15,25H,8,12-14H2,1-7H3,(H,26,30)(H,27,31)
InChIKeyWSXDAYACALIXSE-UHFFFAOYSA-N
MW492.65 g/mol
LogP2.72
Rot. Bonds11

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

N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 2951487) has the molecular formula C23H36N6O4S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-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-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide
PubChem CID2951487
Molecular FormulaC23H36N6O4S
Molecular Weight492.65 g/mol
Exact Mass492.25
IUPAC NameN-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CNn2cnnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C23H36N6O4S/c1-8-32-18-11-16(9-10-17(18)33-13-19(30)26-22(2,3)4)12-25-29-15-24-28-21(29)34-14-20(31)27-23(5,6)7/h9-11,15,25H,8,12-14H2,1-7H3,(H,26,30)(H,27,31)
InChIKeyWSXDAYACALIXSE-UHFFFAOYSA-N
XLogP2.72
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2108078
N-cyclohexyl-2-{2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide
CID 979530
N-cyclohexyl-2-{2-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide
CID 1017572
N-tert-butyl-2-[2-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
CID 834091
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2401418
N-tert-Butyl-2-[2-methoxy-4-([1,2,4]triazol-4-ylaminomethyl)-phenoxy]-acetamide
CID 834090
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
2-{2-ethoxy-4-[(E)-(2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazinylidene)methyl]phenoxy}acetamide
CID 6886029
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 650221
N-tert-butyl-2-{2-ethoxy-4-[(1H-1,2,4-triazol-3-ylamino)methyl]phenoxy}acetamide
CID 2200299
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 24684613
2-{2-bromo-6-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}-N-(tert-butyl)acetamide
CID 1017325

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-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-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide (CID 2951487) is N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-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-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-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(CNn2cnnc2SCC(=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-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide?
The InChIKey is WSXDAYACALIXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O4S/c1-8-32-18-11-16(9-10-17(18)33-13-19(30)26-22(2,3)4)12-25-29-15-24-28-21(29)34-14-20(31)27-23(5,6)7/h9-11,15,25H,8,12-14H2,1-7H3,(H,26,30)(H,27,31).
What are the key properties of N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide?
N-tert-butyl-2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 492.65 g/mol, XLogP of 2.72, 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-1,2,4-triazol-4-yl]amino]methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 2951487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).