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

C20H22F2N4S — CID 54158729

IUPAC1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(C(C)C)c(Sc2cc(F)cc(F)c2)n1Cc1ccncc1
InChIInChI=1S/C20H22F2N4S/c1-13(2)19-20(27-17-9-15(21)8-16(22)10-17)26(18(25-19)11-23-3)12-14-4-6-24-7-5-14/h4-10,13,23H,11-12H2,1-3H3
InChIKeyOMXNHJMZRWHROZ-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.60
Rot. Bonds7

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

1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine (PubChem CID 54158729) has the molecular formula C20H22F2N4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine
PubChem CID54158729
Molecular FormulaC20H22F2N4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(C(C)C)c(Sc2cc(F)cc(F)c2)n1Cc1ccncc1
InChIInChI=1S/C20H22F2N4S/c1-13(2)19-20(27-17-9-15(21)8-16(22)10-17)26(18(25-19)11-23-3)12-14-4-6-24-7-5-14/h4-10,13,23H,11-12H2,1-3H3
InChIKeyOMXNHJMZRWHROZ-UHFFFAOYSA-N
XLogP4.60
TPSA42.74 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 ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine (CID 54158729) is 1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine is CNCc1nc(C(C)C)c(Sc2cc(F)cc(F)c2)n1Cc1ccncc1.
What is the InChIKey of 1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine?
The InChIKey is OMXNHJMZRWHROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4S/c1-13(2)19-20(27-17-9-15(21)8-16(22)10-17)26(18(25-19)11-23-3)12-14-4-6-24-7-5-14/h4-10,13,23H,11-12H2,1-3H3.
What are the key properties of 1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine?
1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine has a molecular weight of 388.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 54158729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).