tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane

C26H33ClFN5O2S — CID 162531615

IUPACtert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1C(c2cccc(Cc3cncn3SF)n2)CCCC1c1ncccc1Cl
InChIInChI=1S/C24H27ClFN5O2S.C2H6/c1-24(2,3)33-23(32)31-20(10-5-11-21(31)22-18(25)8-6-12-28-22)19-9-4-7-16(29-19)13-17-14-27-15-30(17)34-26;1-2/h4,6-9,12,14-15,20-21H,5,10-11,13H2,1-3H3;1-2H3
InChIKeyVYYPGYQQMQOPPS-UHFFFAOYSA-N
MW534.10 g/mol
LogP7.53
Rot. Bonds5

About tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane

tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane (PubChem CID 162531615) has the molecular formula C26H33ClFN5O2S and a molecular weight of 534.10 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane
PubChem CID162531615
Molecular FormulaC26H33ClFN5O2S
Molecular Weight534.10 g/mol
Exact Mass533.20
IUPAC Nametert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1C(c2cccc(Cc3cncn3SF)n2)CCCC1c1ncccc1Cl
InChIInChI=1S/C24H27ClFN5O2S.C2H6/c1-24(2,3)33-23(32)31-20(10-5-11-21(31)22-18(25)8-6-12-28-22)19-9-4-7-16(29-19)13-17-14-27-15-30(17)34-26;1-2/h4,6-9,12,14-15,20-21H,5,10-11,13H2,1-3H3;1-2H3
InChIKeyVYYPGYQQMQOPPS-UHFFFAOYSA-N
XLogP7.53
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 166909960
tert-butyl (6S)-2-[6-[methoxy(methyl)carbamoyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 166909965
[(2S)-2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95818042
tert-butyl 3-(2-quinolin-8-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948622
1-[(2S)-2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95818099
1-[4-[2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110254684
tert-butyl 2-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 71647564
tert-butyl 2-quinolin-6-ylpiperidine-1-carboxylate
CID 102544437
tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate
CID 124997181
2-[6-[1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-2-pyridinyl]acetamide
CID 162531904
[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 110254532
1-[2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 110254579

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane (CID 162531615) is tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1C(c2cccc(Cc3cncn3SF)n2)CCCC1c1ncccc1Cl.
What is the InChIKey of tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane?
The InChIKey is VYYPGYQQMQOPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2S.C2H6/c1-24(2,3)33-23(32)31-20(10-5-11-21(31)22-18(25)8-6-12-28-22)19-9-4-7-16(29-19)13-17-14-27-15-30(17)34-26;1-2/h4,6-9,12,14-15,20-21H,5,10-11,13H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane?
tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane has a molecular weight of 534.10 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 162531615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).