cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C17H22N2O2S — CID 10308576

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H22N2O2S/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyHTFLYIGOTUGRSI-XJKSGUPXSA-N
MW318.44 g/mol
LogP3.23
Rot. Bonds6

About cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 10308576) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID10308576
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H22N2O2S/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyHTFLYIGOTUGRSI-XJKSGUPXSA-N
XLogP3.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-2-[(4-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11652408
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
CID 87700089
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
CID 10221943
cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 10110014
N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
CID 87700298
cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 11530527
(1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide
CID 10268506
2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
CID 87700500
(1R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700590
N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide
CID 85078671
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
CID 87700139

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 10308576) is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide is COc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is HTFLYIGOTUGRSI-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10308576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).