cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide

C21H31N3O2S — CID 10221943

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCN(C)CCCOc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C21H31N3O2S/c1-24(2)14-5-15-26-18-8-10-19(11-9-18)27-16-17-6-3-4-7-20(17)21(25)23-13-12-22/h8-11,17,20H,3-7,13-16H2,1-2H3,(H,23,25)/t17-,20+/m0/s1
InChIKeyYJHODLFRJDHMHF-FXAWDEMLSA-N
MW389.57 g/mol
LogP3.56
Rot. Bonds10

About cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 10221943) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID10221943
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCN(C)CCCOc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C21H31N3O2S/c1-24(2)14-5-15-26-18-8-10-19(11-9-18)27-16-17-6-3-4-7-20(17)21(25)23-13-12-22/h8-11,17,20H,3-7,13-16H2,1-2H3,(H,23,25)/t17-,20+/m0/s1
InChIKeyYJHODLFRJDHMHF-FXAWDEMLSA-N
XLogP3.56
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 10308576
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
CID 87700089
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
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20992239
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
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
CID 87700139
N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
CID 85064032
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 11373344
1-(cyclobutylmethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100969

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide (CID 10221943) is cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide is CN(C)CCCOc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is YJHODLFRJDHMHF-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-24(2)14-5-15-26-18-8-10-19(11-9-18)27-16-17-6-3-4-7-20(17)21(25)23-13-12-22/h8-11,17,20H,3-7,13-16H2,1-2H3,(H,23,25)/t17-,20+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 389.57 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10221943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).