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

C21H26N4OS — CID 10199930

IUPAC4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCC(C)n1c(SCc2ccccc2)c(CNCc2ccncc2)n(C)c1=O
InChIInChI=1S/C21H26N4OS/c1-16(2)25-20(27-15-18-7-5-4-6-8-18)19(24(3)21(25)26)14-23-13-17-9-11-22-12-10-17/h4-12,16,23H,13-15H2,1-3H3
InChIKeyHPGUHEDPKZTBBN-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.74
Rot. Bonds8

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

4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (PubChem CID 10199930) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
PubChem CID10199930
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCC(C)n1c(SCc2ccccc2)c(CNCc2ccncc2)n(C)c1=O
InChIInChI=1S/C21H26N4OS/c1-16(2)25-20(27-15-18-7-5-4-6-8-18)19(24(3)21(25)26)14-23-13-17-9-11-22-12-10-17/h4-12,16,23H,13-15H2,1-3H3
InChIKeyHPGUHEDPKZTBBN-UHFFFAOYSA-N
XLogP3.74
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The IUPAC name of 4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (CID 10199930) is 4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.
What is the SMILES notation for 4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The canonical SMILES for 4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is CC(C)n1c(SCc2ccccc2)c(CNCc2ccncc2)n(C)c1=O.
What is the InChIKey of 4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The InChIKey is HPGUHEDPKZTBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-16(2)25-20(27-15-18-7-5-4-6-8-18)19(24(3)21(25)26)14-23-13-17-9-11-22-12-10-17/h4-12,16,23H,13-15H2,1-3H3.
What are the key properties of 4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one has a molecular weight of 382.53 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-methyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is sourced from PubChem (CID 10199930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).