1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one

C20H24N4OS — CID 514428

IUPAC1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCC(C)n1c(Sc2ccccc2)c(CNCc2ccncc2)n(C)c1=O
InChIInChI=1S/C20H24N4OS/c1-15(2)24-19(26-17-7-5-4-6-8-17)18(23(3)20(24)25)14-22-13-16-9-11-21-12-10-16/h4-12,15,22H,13-14H2,1-3H3
InChIKeyKQAJUDIIZSOUOC-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.60
Rot. Bonds7

About 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one

1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (PubChem CID 514428) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.

Molecular Properties

Compound Name1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
PubChem CID514428
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCC(C)n1c(Sc2ccccc2)c(CNCc2ccncc2)n(C)c1=O
InChIInChI=1S/C20H24N4OS/c1-15(2)24-19(26-17-7-5-4-6-8-17)18(23(3)20(24)25)14-22-13-16-9-11-21-12-10-16/h4-12,15,22H,13-14H2,1-3H3
InChIKeyKQAJUDIIZSOUOC-UHFFFAOYSA-N
XLogP3.60
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The IUPAC name of 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (CID 514428) is 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.
What is the SMILES notation for 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The canonical SMILES for 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is CC(C)n1c(Sc2ccccc2)c(CNCc2ccncc2)n(C)c1=O.
What is the InChIKey of 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The InChIKey is KQAJUDIIZSOUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-15(2)24-19(26-17-7-5-4-6-8-17)18(23(3)20(24)25)14-22-13-16-9-11-21-12-10-16/h4-12,15,22H,13-14H2,1-3H3.
What are the key properties of 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one has a molecular weight of 368.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylsulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is sourced from PubChem (CID 514428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).