S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate

C17H22N4O2S — CID 172933001

IUPACS-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1C[C@H](SC(C)=O)CC[C@H]1C
InChIInChI=1S/C17H22N4O2S/c1-12-7-8-14(24-13(2)22)11-21(12)17(23)15-5-3-4-6-16(15)20-19-10-9-18/h3-6,9-10,12,14,18,20H,7-8,11H2,1-2H3/b18-9+,19-10-/t12-,14-/m1/s1
InChIKeyCYWHAARKFQPVER-APGRVGOWSA-N
MW346.46 g/mol
LogP3.01
Rot. Bonds5

About S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate

S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate (PubChem CID 172933001) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate
PubChem CID172933001
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameS-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1C[C@H](SC(C)=O)CC[C@H]1C
InChIInChI=1S/C17H22N4O2S/c1-12-7-8-14(24-13(2)22)11-21(12)17(23)15-5-3-4-6-16(15)20-19-10-9-18/h3-6,9-10,12,14,18,20H,7-8,11H2,1-2H3/b18-9+,19-10-/t12-,14-/m1/s1
InChIKeyCYWHAARKFQPVER-APGRVGOWSA-N
XLogP3.01
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide
CID 172934560
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-(2-methylazepan-1-yl)methanone
CID 174180783
methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate
CID 144862174
cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane
CID 144789327
(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
CID 89369782
2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
CID 137137580
(3R)-N'-cyclopropyloxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]piperidine-3-carboximidamide
CID 145074205
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[8-(3-methylimidazo[1,5-a]pyrazin-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 145088877
[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 172934793
[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
CID 145069865
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone
CID 134503503
benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane
CID 143688662

Frequently Asked Questions

What is the IUPAC name of S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate?
The IUPAC name of S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate (CID 172933001) is S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate is [H]/N=C/C=N\Nc1ccccc1C(=O)N1C[C@H](SC(C)=O)CC[C@H]1C.
What is the InChIKey of S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate?
The InChIKey is CYWHAARKFQPVER-APGRVGOWSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-7-8-14(24-13(2)22)11-21(12)17(23)15-5-3-4-6-16(15)20-19-10-9-18/h3-6,9-10,12,14,18,20H,7-8,11H2,1-2H3/b18-9+,19-10-/t12-,14-/m1/s1.
What are the key properties of S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate?
S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate has a molecular weight of 346.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate is sourced from PubChem (CID 172933001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).