tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate

C18H24FN3O2S — CID 59656675

IUPACtert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate
SMILESCSc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc(F)c1C#N
InChIInChI=1S/C18H24FN3O2S/c1-18(2,3)24-17(23)21-12-5-7-22(8-6-12)13-9-15(19)14(11-20)16(10-13)25-4/h9-10,12H,5-8H2,1-4H3,(H,21,23)
InChIKeyMETMGKAWAQPATA-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate (PubChem CID 59656675) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate
PubChem CID59656675
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC Nametert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate
SMILESCSc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc(F)c1C#N
InChIInChI=1S/C18H24FN3O2S/c1-18(2,3)24-17(23)21-12-5-7-22(8-6-12)13-9-15(19)14(11-20)16(10-13)25-4/h9-10,12H,5-8H2,1-4H3,(H,21,23)
InChIKeyMETMGKAWAQPATA-UHFFFAOYSA-N
XLogP3.91
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
CID 177282741
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 166637648
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate (CID 59656675) is tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate is CSc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc(F)c1C#N.
What is the InChIKey of tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate?
The InChIKey is METMGKAWAQPATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c1-18(2,3)24-17(23)21-12-5-7-22(8-6-12)13-9-15(19)14(11-20)16(10-13)25-4/h9-10,12H,5-8H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate has a molecular weight of 365.47 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 59656675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).