1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide

C21H31FN4O5S — CID 149335348

IUPAC1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide
SMILESCC1(C(=O)NC2CCOCC2)CCN(S(=O)(=O)c2ccc(OC/C(=C\F)CN)nc2)CC1
InChIInChI=1S/C21H31FN4O5S/c1-21(20(27)25-17-4-10-30-11-5-17)6-8-26(9-7-21)32(28,29)18-2-3-19(24-14-18)31-15-16(12-22)13-23/h2-3,12,14,17H,4-11,13,15,23H2,1H3,(H,25,27)/b16-12-
InChIKeyYDCXCZMCXGVCPS-VBKFSLOCSA-N
MW470.57 g/mol
LogP1.36
Rot. Bonds8

About 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide

1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide (PubChem CID 149335348) has the molecular formula C21H31FN4O5S and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide
PubChem CID149335348
Molecular FormulaC21H31FN4O5S
Molecular Weight470.57 g/mol
Exact Mass470.20
IUPAC Name1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide
SMILESCC1(C(=O)NC2CCOCC2)CCN(S(=O)(=O)c2ccc(OC/C(=C\F)CN)nc2)CC1
InChIInChI=1S/C21H31FN4O5S/c1-21(20(27)25-17-4-10-30-11-5-17)6-8-26(9-7-21)32(28,29)18-2-3-19(24-14-18)31-15-16(12-22)13-23/h2-3,12,14,17H,4-11,13,15,23H2,1H3,(H,25,27)/b16-12-
InChIKeyYDCXCZMCXGVCPS-VBKFSLOCSA-N
XLogP1.36
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N-methylpiperidine-4-carboxamide
CID 153082382
2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
CID 156769145
[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-(azetidin-1-yl)methanone
CID 162482233
[(1S,5S)-3-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexan-1-yl]-morpholin-4-ylmethanone
CID 162486702
(Z)-2-[[5-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine
CID 175747098
(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
N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide
CID 174190446
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-[(2Z)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 163448208
(E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine
CID 170219565
4-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl-methylamino]-N-cyclopropyl-2-ethylbutanamide
CID 174190447
methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate
CID 166843323

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide (CID 149335348) is 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide is CC1(C(=O)NC2CCOCC2)CCN(S(=O)(=O)c2ccc(OC/C(=C\F)CN)nc2)CC1.
What is the InChIKey of 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide?
The InChIKey is YDCXCZMCXGVCPS-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H31FN4O5S/c1-21(20(27)25-17-4-10-30-11-5-17)6-8-26(9-7-21)32(28,29)18-2-3-19(24-14-18)31-15-16(12-22)13-23/h2-3,12,14,17H,4-11,13,15,23H2,1H3,(H,25,27)/b16-12-.
What are the key properties of 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide?
1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 149335348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).