2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine

C20H22F2N4S — CID 22130296

IUPAC2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine
SMILESCC(C)c1nc(CCN)n(Cc2ccncc2)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C20H22F2N4S/c1-13(2)19-20(27-17-10-15(21)9-16(22)11-17)26(18(25-19)3-6-23)12-14-4-7-24-8-5-14/h4-5,7-11,13H,3,6,12,23H2,1-2H3
InChIKeyDXWDIEQHDUFPNP-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.38
Rot. Bonds7

About 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine

2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine (PubChem CID 22130296) has the molecular formula C20H22F2N4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine
PubChem CID22130296
Molecular FormulaC20H22F2N4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine
SMILESCC(C)c1nc(CCN)n(Cc2ccncc2)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C20H22F2N4S/c1-13(2)19-20(27-17-10-15(21)9-16(22)11-17)26(18(25-19)3-6-23)12-14-4-7-24-8-5-14/h4-5,7-11,13H,3,6,12,23H2,1-2H3
InChIKeyDXWDIEQHDUFPNP-UHFFFAOYSA-N
XLogP4.38
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine (CID 22130296) is 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine is CC(C)c1nc(CCN)n(Cc2ccncc2)c1Sc1cc(F)cc(F)c1.
What is the InChIKey of 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine?
The InChIKey is DXWDIEQHDUFPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4S/c1-13(2)19-20(27-17-10-15(21)9-16(22)11-17)26(18(25-19)3-6-23)12-14-4-7-24-8-5-14/h4-5,7-11,13H,3,6,12,23H2,1-2H3.
What are the key properties of 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine?
2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine has a molecular weight of 388.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine is sourced from PubChem (CID 22130296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).