(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

C18H24ClN5OS — CID 7240842

IUPAC(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H24ClN5OS/c1-11-5-4-6-12(2)23(11)17(25)13(3)26-18-22-21-16(24(18)20)14-7-9-15(19)10-8-14/h7-13H,4-6,20H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyBWHXJKJSKZRKAJ-RWMBFGLXSA-N
MW393.94 g/mol
LogP3.58
Rot. Bonds4

About (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 7240842) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID7240842
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H24ClN5OS/c1-11-5-4-6-12(2)23(11)17(25)13(3)26-18-22-21-16(24(18)20)14-7-9-15(19)10-8-14/h7-13H,4-6,20H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyBWHXJKJSKZRKAJ-RWMBFGLXSA-N
XLogP3.58
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7210403
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7404300
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7170363
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7455254
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7170281
(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 25388078
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78846470
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126114599
(2S)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 40797731
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11941064
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7879532
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7989648

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 7240842) is (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is BWHXJKJSKZRKAJ-RWMBFGLXSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-11-5-4-6-12(2)23(11)17(25)13(3)26-18-22-21-16(24(18)20)14-7-9-15(19)10-8-14/h7-13H,4-6,20H2,1-3H3/t11-,12-,13+/m0/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 393.94 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 7240842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).