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

C30H26Cl2N4OS — CID 10231339

IUPAC1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESO=c1n(Cc2ccccc2)c(CNCc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C30H26Cl2N4OS/c31-25-15-26(32)17-27(16-25)38-29-28(19-34-18-22-11-13-33-14-12-22)35(20-23-7-3-1-4-8-23)30(37)36(29)21-24-9-5-2-6-10-24/h1-17,34H,18-21H2
InChIKeyUPCCRTUUTXEQKZ-UHFFFAOYSA-N
MW561.54 g/mol
LogP6.89
Rot. Bonds10

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

1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (PubChem CID 10231339) has the molecular formula C30H26Cl2N4OS and a molecular weight of 561.54 g/mol. Its IUPAC name is 1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
PubChem CID10231339
Molecular FormulaC30H26Cl2N4OS
Molecular Weight561.54 g/mol
Exact Mass560.12
IUPAC Name1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESO=c1n(Cc2ccccc2)c(CNCc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C30H26Cl2N4OS/c31-25-15-26(32)17-27(16-25)38-29-28(19-34-18-22-11-13-33-14-12-22)35(20-23-7-3-1-4-8-23)30(37)36(29)21-24-9-5-2-6-10-24/h1-17,34H,18-21H2
InChIKeyUPCCRTUUTXEQKZ-UHFFFAOYSA-N
XLogP6.89
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The IUPAC name of 1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (CID 10231339) is 1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.
What is the SMILES notation for 1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The canonical SMILES for 1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is O=c1n(Cc2ccccc2)c(CNCc2ccncc2)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The InChIKey is UPCCRTUUTXEQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4OS/c31-25-15-26(32)17-27(16-25)38-29-28(19-34-18-22-11-13-33-14-12-22)35(20-23-7-3-1-4-8-23)30(37)36(29)21-24-9-5-2-6-10-24/h1-17,34H,18-21H2.
What are the key properties of 1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one has a molecular weight of 561.54 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4-(3,5-dichlorophenyl)sulfanyl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is sourced from PubChem (CID 10231339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).