1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one

C24H22Cl2N4OS — CID 10184618

IUPAC1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCn1c(CNCc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H22Cl2N4OS/c1-29-22(15-28-14-17-7-9-27-10-8-17)23(32-21-12-19(25)11-20(26)13-21)30(24(29)31)16-18-5-3-2-4-6-18/h2-13,28H,14-16H2,1H3
InChIKeyFLMVAYPZCNLLNS-UHFFFAOYSA-N
MW485.44 g/mol
LogP5.38
Rot. Bonds8

About 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one

1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (PubChem CID 10184618) has the molecular formula C24H22Cl2N4OS and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
PubChem CID10184618
Molecular FormulaC24H22Cl2N4OS
Molecular Weight485.44 g/mol
Exact Mass484.09
IUPAC Name1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCn1c(CNCc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H22Cl2N4OS/c1-29-22(15-28-14-17-7-9-27-10-8-17)23(32-21-12-19(25)11-20(26)13-21)30(24(29)31)16-18-5-3-2-4-6-18/h2-13,28H,14-16H2,1H3
InChIKeyFLMVAYPZCNLLNS-UHFFFAOYSA-N
XLogP5.38
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The IUPAC name of 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (CID 10184618) is 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.
What is the SMILES notation for 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The canonical SMILES for 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is Cn1c(CNCc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The InChIKey is FLMVAYPZCNLLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4OS/c1-29-22(15-28-14-17-7-9-27-10-8-17)23(32-21-12-19(25)11-20(26)13-21)30(24(29)31)16-18-5-3-2-4-6-18/h2-13,28H,14-16H2,1H3.
What are the key properties of 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one has a molecular weight of 485.44 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-4-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is sourced from PubChem (CID 10184618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).