2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride

C22H29ClN6O2S — CID 155940924

IUPAC2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride
SMILESCNC(=O)Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2cc(C)c3ccc(SC)cc3n2)n1.Cl
InChIInChI=1S/C22H28N6O2S.ClH/c1-12-8-20(25-17-10-14(31-3)5-6-15(12)17)28-22(13-4-7-18(29)16(23)9-13)26-19(27-28)11-21(30)24-2;/h5-6,8,10,13,16,18,29H,4,7,9,11,23H2,1-3H3,(H,24,30);1H/t13-,16+,18+;/m0./s1
InChIKeyMBIFVIIEFZBTBK-UWQWILQWSA-N
MW477.03 g/mol
LogP2.51
Rot. Bonds5

About 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride

2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride (PubChem CID 155940924) has the molecular formula C22H29ClN6O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride
PubChem CID155940924
Molecular FormulaC22H29ClN6O2S
Molecular Weight477.03 g/mol
Exact Mass476.18
IUPAC Name2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride
SMILESCNC(=O)Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2cc(C)c3ccc(SC)cc3n2)n1.Cl
InChIInChI=1S/C22H28N6O2S.ClH/c1-12-8-20(25-17-10-14(31-3)5-6-15(12)17)28-22(13-4-7-18(29)16(23)9-13)26-19(27-28)11-21(30)24-2;/h5-6,8,10,13,16,18,29H,4,7,9,11,23H2,1-3H3,(H,24,30);1H/t13-,16+,18+;/m0./s1
InChIKeyMBIFVIIEFZBTBK-UWQWILQWSA-N
XLogP2.51
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155507538
2-[5-[(1S,3R,4R)-4-amino-3-methoxycyclohexyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155492948
methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate
CID 155500106
(1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
CID 138385961
2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155504579
(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134696317
acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155972206
acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155938181
(1R,2R,4S)-2-amino-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159060
2-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-methylacetamide
CID 146045119
(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol
CID 155911377
formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
CID 154921701

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride (CID 155940924) is 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride is CNC(=O)Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2cc(C)c3ccc(SC)cc3n2)n1.Cl.
What is the InChIKey of 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride?
The InChIKey is MBIFVIIEFZBTBK-UWQWILQWSA-N. The full InChI is InChI=1S/C22H28N6O2S.ClH/c1-12-8-20(25-17-10-14(31-3)5-6-15(12)17)28-22(13-4-7-18(29)16(23)9-13)26-19(27-28)11-21(30)24-2;/h5-6,8,10,13,16,18,29H,4,7,9,11,23H2,1-3H3,(H,24,30);1H/t13-,16+,18+;/m0./s1.
What are the key properties of 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride?
2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride has a molecular weight of 477.03 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 155940924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).