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

C26H26Cl2N4OS — CID 10229462

IUPAC1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(CNCc2ccncc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H26Cl2N4OS/c1-18(2)32-25(34-23-13-21(27)12-22(28)14-23)24(16-30-15-19-8-10-29-11-9-19)31(26(32)33)17-20-6-4-3-5-7-20/h3-14,18,30H,15-17H2,1-2H3
InChIKeyZWHSXDKGUCSJEL-UHFFFAOYSA-N
MW513.49 g/mol
LogP6.42
Rot. Bonds9

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

1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (PubChem CID 10229462) has the molecular formula C26H26Cl2N4OS and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.

Molecular Properties

Compound Name1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
PubChem CID10229462
Molecular FormulaC26H26Cl2N4OS
Molecular Weight513.49 g/mol
Exact Mass512.12
IUPAC Name1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(CNCc2ccncc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H26Cl2N4OS/c1-18(2)32-25(34-23-13-21(27)12-22(28)14-23)24(16-30-15-19-8-10-29-11-9-19)31(26(32)33)17-20-6-4-3-5-7-20/h3-14,18,30H,15-17H2,1-2H3
InChIKeyZWHSXDKGUCSJEL-UHFFFAOYSA-N
XLogP6.42
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The IUPAC name of 1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one (CID 10229462) is 1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one.
What is the SMILES notation for 1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The canonical SMILES for 1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is CC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(CNCc2ccncc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
The InChIKey is ZWHSXDKGUCSJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4OS/c1-18(2)32-25(34-23-13-21(27)12-22(28)14-23)24(16-30-15-19-8-10-29-11-9-19)31(26(32)33)17-20-6-4-3-5-7-20/h3-14,18,30H,15-17H2,1-2H3.
What are the key properties of 1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one?
1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one has a molecular weight of 513.49 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3,5-dichlorophenyl)sulfanyl-3-propan-2-yl-5-[(pyridin-4-ylmethylamino)methyl]imidazol-2-one is sourced from PubChem (CID 10229462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).