2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

C23H35N5O2S — CID 55386205

IUPAC2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)Sc1nnc(COc2cc(C)ccc2C(C)C)n1N
InChIInChI=1S/C23H35N5O2S/c1-6-18-9-7-8-12-27(18)22(29)17(5)31-23-26-25-21(28(23)24)14-30-20-13-16(4)10-11-19(20)15(2)3/h10-11,13,15,17-18H,6-9,12,14,24H2,1-5H3
InChIKeyOQLRVGBTMNGLFU-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.27
Rot. Bonds8

About 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (PubChem CID 55386205) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
PubChem CID55386205
Molecular FormulaC23H35N5O2S
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC Name2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)Sc1nnc(COc2cc(C)ccc2C(C)C)n1N
InChIInChI=1S/C23H35N5O2S/c1-6-18-9-7-8-12-27(18)22(29)17(5)31-23-26-25-21(28(23)24)14-30-20-13-16(4)10-11-19(20)15(2)3/h10-11,13,15,17-18H,6-9,12,14,24H2,1-5H3
InChIKeyOQLRVGBTMNGLFU-UHFFFAOYSA-N
XLogP4.27
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 31012756
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78762737
N'-[(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 40882261
(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
(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 41216528
N-cyclopentyl-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3465221
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119467090
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119467089
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51237121
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide
CID 55403156
1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 84603272
3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46429204

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]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (CID 55386205) is 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one is CCC1CCCCN1C(=O)C(C)Sc1nnc(COc2cc(C)ccc2C(C)C)n1N.
What is the InChIKey of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is OQLRVGBTMNGLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-6-18-9-7-8-12-27(18)22(29)17(5)31-23-26-25-21(28(23)24)14-30-20-13-16(4)10-11-19(20)15(2)3/h10-11,13,15,17-18H,6-9,12,14,24H2,1-5H3.
What are the key properties of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 445.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-(2-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 55386205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).