(E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine

C19H29FN4O3S — CID 170219565

IUPAC(E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine
SMILESC=C(C1CCN(S(=O)(=O)c2ccc(OC/C(=C/F)CNC)nc2)CC1)N(C)C
InChIInChI=1S/C19H29FN4O3S/c1-15(23(3)4)17-7-9-24(10-8-17)28(25,26)18-5-6-19(22-13-18)27-14-16(11-20)12-21-2/h5-6,11,13,17,21H,1,7-10,12,14H2,2-4H3/b16-11+
InChIKeyNELLDDMLHOGREA-LFIBNONCSA-N
MW412.53 g/mol
LogP2.01
Rot. Bonds9

About (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine

(E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine (PubChem CID 170219565) has the molecular formula C19H29FN4O3S and a molecular weight of 412.53 g/mol. Its IUPAC name is (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine
PubChem CID170219565
Molecular FormulaC19H29FN4O3S
Molecular Weight412.53 g/mol
Exact Mass412.19
IUPAC Name(E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine
SMILESC=C(C1CCN(S(=O)(=O)c2ccc(OC/C(=C/F)CNC)nc2)CC1)N(C)C
InChIInChI=1S/C19H29FN4O3S/c1-15(23(3)4)17-7-9-24(10-8-17)28(25,26)18-5-6-19(22-13-18)27-14-16(11-20)12-21-2/h5-6,11,13,17,21H,1,7-10,12,14H2,2-4H3/b16-11+
InChIKeyNELLDDMLHOGREA-LFIBNONCSA-N
XLogP2.01
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide
CID 174190446
1-[[6-[(2Z)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 163448208
1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N-methylpiperidine-4-carboxamide
CID 153082382
methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate
CID 166843323
2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
CID 163719884
[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-(azetidin-1-yl)methanone
CID 162482233
2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
CID 156769145
tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate
CID 166843346
1-[1-[[6-[(2Z)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 163448210
2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 163810309
1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide
CID 149335348
(1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162482212

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine?
The IUPAC name of (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine (CID 170219565) is (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine is C=C(C1CCN(S(=O)(=O)c2ccc(OC/C(=C/F)CNC)nc2)CC1)N(C)C.
What is the InChIKey of (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine?
The InChIKey is NELLDDMLHOGREA-LFIBNONCSA-N. The full InChI is InChI=1S/C19H29FN4O3S/c1-15(23(3)4)17-7-9-24(10-8-17)28(25,26)18-5-6-19(22-13-18)27-14-16(11-20)12-21-2/h5-6,11,13,17,21H,1,7-10,12,14H2,2-4H3/b16-11+.
What are the key properties of (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine?
(E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine has a molecular weight of 412.53 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine is sourced from PubChem (CID 170219565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).