cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide

C17H25NO2S — CID 133267041

IUPACcis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
SMILESCc1ccccc1CSCCNC(=O)[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H25NO2S/c1-13-5-2-3-6-15(13)12-21-10-9-18-17(20)14-7-4-8-16(19)11-14/h2-3,5-6,14,16,19H,4,7-12H2,1H3,(H,18,20)/t14-,16+/m1/s1
InChIKeyQHAHDJJWZBALOG-ZBFHGGJFSA-N
MW307.46 g/mol
LogP2.90
Rot. Bonds6

About cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide

cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 133267041) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
PubChem CID133267041
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Namecis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
SMILESCc1ccccc1CSCCNC(=O)[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H25NO2S/c1-13-5-2-3-6-15(13)12-21-10-9-18-17(20)14-7-4-8-16(19)11-14/h2-3,5-6,14,16,19H,4,7-12H2,1H3,(H,18,20)/t14-,16+/m1/s1
InChIKeyQHAHDJJWZBALOG-ZBFHGGJFSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 132650320
(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 97195010
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132655676
trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide
CID 91772741
1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43917077
N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride
CID 154901383
1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922965
1-[(4-bromophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922978
4-hydroxy-N-[2-(2-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 112529250
3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine
CID 63515649
N-(cyclopropylmethyl)-2-[(2-methylphenyl)methylsulfanyl]ethanamine
CID 62770210
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38141968

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide (CID 133267041) is cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide is Cc1ccccc1CSCCNC(=O)[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is QHAHDJJWZBALOG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-5-2-3-6-15(13)12-21-10-9-18-17(20)14-7-4-8-16(19)11-14/h2-3,5-6,14,16,19H,4,7-12H2,1H3,(H,18,20)/t14-,16+/m1/s1.
What are the key properties of cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide?
cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 133267041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).