cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide

C17H23F2N3O2S — CID 178021502

IUPACcis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide
SMILESNSc1cc(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2C2CCOCC2)ccn1
InChIInChI=1S/C17H23F2N3O2S/c18-17(19)5-1-13(11-3-7-24-8-4-11)14(10-17)16(23)22-12-2-6-21-15(9-12)25-20/h2,6,9,11,13-14H,1,3-5,7-8,10,20H2,(H,21,22,23)/t13-,14+/m0/s1
InChIKeyMHZARGOYXAWWKT-UONOGXRCSA-N
MW371.45 g/mol
LogP3.46
Rot. Bonds4

About cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide

cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide (PubChem CID 178021502) has the molecular formula C17H23F2N3O2S and a molecular weight of 371.45 g/mol. Its IUPAC name is cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide
PubChem CID178021502
Molecular FormulaC17H23F2N3O2S
Molecular Weight371.45 g/mol
Exact Mass371.15
IUPAC Namecis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide
SMILESNSc1cc(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2C2CCOCC2)ccn1
InChIInChI=1S/C17H23F2N3O2S/c18-17(19)5-1-13(11-3-7-24-8-4-11)14(10-17)16(23)22-12-2-6-21-15(9-12)25-20/h2,6,9,11,13-14H,1,3-5,7-8,10,20H2,(H,21,22,23)/t13-,14+/m0/s1
InChIKeyMHZARGOYXAWWKT-UONOGXRCSA-N
XLogP3.46
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.46
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

cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide
CID 178021144
(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide
CID 178021291
trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide
CID 178021397
methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate
CID 178021079
(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene
CID 177192771
2-cycloheptyl-5,5-difluoro-N-pyridazin-4-ylcyclohexane-1-carboxamide
CID 178021638
N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
(2R)-5,5-difluoro-2-(2-methylphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192871
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
4-[(3,3-difluorocyclohexanecarbonyl)amino]pyridine-2-carboxamide
CID 177192399
2-(5,5-difluoro-2-methylhexyl)-5,5-difluoro-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 178021439
1,1-difluorocyclohexane;4-[[(1S)-3,3-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 178021073

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide (CID 178021502) is cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide is NSc1cc(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2C2CCOCC2)ccn1.
What is the InChIKey of cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide?
The InChIKey is MHZARGOYXAWWKT-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23F2N3O2S/c18-17(19)5-1-13(11-3-7-24-8-4-11)14(10-17)16(23)22-12-2-6-21-15(9-12)25-20/h2,6,9,11,13-14H,1,3-5,7-8,10,20H2,(H,21,22,23)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 178021502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).