(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene

C24H24F4N4O2S — CID 177192830

IUPAC(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1F.NSc1cc(NC(=O)[C@H]2CCCN(c3ccc(F)cc3F)C2)ccn1
InChIInChI=1S/C17H18F2N4OS.C7H6F2O/c18-12-3-4-15(14(19)8-12)23-7-1-2-11(10-23)17(24)22-13-5-6-21-16(9-13)25-20;1-10-6-4-2-3-5(8)7(6)9/h3-6,8-9,11H,1-2,7,10,20H2,(H,21,22,24);2-4H,1H3/t11-;/m0./s1
InChIKeyATOGFOILFZHPEC-MERQFXBCSA-N
MW508.54 g/mol
LogP5.15
Rot. Bonds5

About (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene

(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene (PubChem CID 177192830) has the molecular formula C24H24F4N4O2S and a molecular weight of 508.54 g/mol. Its IUPAC name is (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene.

Molecular Properties

Compound Name(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
PubChem CID177192830
Molecular FormulaC24H24F4N4O2S
Molecular Weight508.54 g/mol
Exact Mass508.16
IUPAC Name(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1F.NSc1cc(NC(=O)[C@H]2CCCN(c3ccc(F)cc3F)C2)ccn1
InChIInChI=1S/C17H18F2N4OS.C7H6F2O/c18-12-3-4-15(14(19)8-12)23-7-1-2-11(10-23)17(24)22-13-5-6-21-16(9-13)25-20;1-10-6-4-2-3-5(8)7(6)9/h3-6,8-9,11H,1-2,7,10,20H2,(H,21,22,24);2-4H,1H3/t11-;/m0./s1
InChIKeyATOGFOILFZHPEC-MERQFXBCSA-N
XLogP5.15
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene
CID 177192646
N-(4-fluoro-2-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 47024487
1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide
CID 177192655
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
CID 177192512
1,2-difluoro-3-methoxybenzene;4-(oxolane-2-carbonylamino)pyridine-2-carboxamide
CID 156750201
(3R)-N-(3-fluorophenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51686412
1-(4,6-dimethylpyrimidin-2-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 3224220
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 95085716
1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide
CID 177192836
(3R)-N-(2,6-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452473
(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95085737

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene?
The IUPAC name of (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene (CID 177192830) is (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene.
What is the SMILES notation for (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene?
The canonical SMILES for (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene is COc1cccc(F)c1F.NSc1cc(NC(=O)[C@H]2CCCN(c3ccc(F)cc3F)C2)ccn1.
What is the InChIKey of (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene?
The InChIKey is ATOGFOILFZHPEC-MERQFXBCSA-N. The full InChI is InChI=1S/C17H18F2N4OS.C7H6F2O/c18-12-3-4-15(14(19)8-12)23-7-1-2-11(10-23)17(24)22-13-5-6-21-16(9-13)25-20;1-10-6-4-2-3-5(8)7(6)9/h3-6,8-9,11H,1-2,7,10,20H2,(H,21,22,24);2-4H,1H3/t11-;/m0./s1.
What are the key properties of (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene?
(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene has a molecular weight of 508.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene is sourced from PubChem (CID 177192830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).