2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide

C26H36N6O2S — CID 27546090

IUPAC2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
SMILESCCN(c1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2N)cc1)C(C)C
InChIInChI=1S/C26H36N6O2S/c1-7-31(18(4)5)21-11-9-20(10-12-21)28-25(33)16-35-26-30-29-24(32(26)27)15-34-23-14-19(6)8-13-22(23)17(2)3/h8-14,17-18H,7,15-16,27H2,1-6H3,(H,28,33)
InChIKeyHOXRYROOYGOLEM-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.97
Rot. Bonds11

About 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide

2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide (PubChem CID 27546090) has the molecular formula C26H36N6O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
PubChem CID27546090
Molecular FormulaC26H36N6O2S
Molecular Weight496.68 g/mol
Exact Mass496.26
IUPAC Name2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
SMILESCCN(c1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2N)cc1)C(C)C
InChIInChI=1S/C26H36N6O2S/c1-7-31(18(4)5)21-11-9-20(10-12-21)28-25(33)16-35-26-30-29-24(32(26)27)15-34-23-14-19(6)8-13-22(23)17(2)3/h8-14,17-18H,7,15-16,27H2,1-6H3,(H,28,33)
InChIKeyHOXRYROOYGOLEM-UHFFFAOYSA-N
XLogP4.97
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126170764
N-(4-chlorophenyl)-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2191993
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27546136
2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 4234911
(2S)-N-(4-acetylphenyl)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189625
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126362116
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 17271115
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 126172724
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126179763
2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 21379556
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126181442
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615999

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide (CID 27546090) is 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide is CCN(c1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2N)cc1)C(C)C.
What is the InChIKey of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?
The InChIKey is HOXRYROOYGOLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2S/c1-7-31(18(4)5)21-11-9-20(10-12-21)28-25(33)16-35-26-30-29-24(32(26)27)15-34-23-14-19(6)8-13-22(23)17(2)3/h8-14,17-18H,7,15-16,27H2,1-6H3,(H,28,33).
What are the key properties of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide has a molecular weight of 496.68 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 27546090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).