N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide

C19H21F2N3O2S — CID 177192159

IUPACN-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1c(C2CCCCC2C(=O)Nc2ccnc(SN)c2)ccc(F)c1F
InChIInChI=1S/C19H21F2N3O2S/c1-26-18-13(6-7-15(20)17(18)21)12-4-2-3-5-14(12)19(25)24-11-8-9-23-16(10-11)27-22/h6-10,12,14H,2-5,22H2,1H3,(H,23,24,25)
InChIKeyGLZKKEZYYGDFMP-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.25
Rot. Bonds5

About N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide

N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 177192159) has the molecular formula C19H21F2N3O2S and a molecular weight of 393.46 g/mol. Its IUPAC name is N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID177192159
Molecular FormulaC19H21F2N3O2S
Molecular Weight393.46 g/mol
Exact Mass393.13
IUPAC NameN-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1c(C2CCCCC2C(=O)Nc2ccnc(SN)c2)ccc(F)c1F
InChIInChI=1S/C19H21F2N3O2S/c1-26-18-13(6-7-15(20)17(18)21)12-4-2-3-5-14(12)19(25)24-11-8-9-23-16(10-11)27-22/h6-10,12,14H,2-5,22H2,1H3,(H,23,24,25)
InChIKeyGLZKKEZYYGDFMP-UHFFFAOYSA-N
XLogP4.25
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192754
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057472
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
CID 177192512
N-(3-aminosulfanylphenyl)-2-(2-methoxyphenyl)cyclopentane-1-carboxamide
CID 177193234
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide
CID 178057582
(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
CID 177192830
4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159688
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide
CID 178057545
(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide
CID 170407893
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide;methanol
CID 178057556
(1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide
CID 177192993
(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167212315

Frequently Asked Questions

What is the IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide (CID 177192159) is N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide is COc1c(C2CCCCC2C(=O)Nc2ccnc(SN)c2)ccc(F)c1F.
What is the InChIKey of N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is GLZKKEZYYGDFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2S/c1-26-18-13(6-7-15(20)17(18)21)12-4-2-3-5-14(12)19(25)24-11-8-9-23-16(10-11)27-22/h6-10,12,14H,2-5,22H2,1H3,(H,23,24,25).
What are the key properties of N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide?
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 177192159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).