2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide

C25H23N3OS — CID 43908476

IUPAC2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1nccn1-c1ccc(CNC(=O)c2ccccc2SCc2ccccc2)cc1
InChIInChI=1S/C25H23N3OS/c1-19-26-15-16-28(19)22-13-11-20(12-14-22)17-27-25(29)23-9-5-6-10-24(23)30-18-21-7-3-2-4-8-21/h2-16H,17-18H2,1H3,(H,27,29)
InChIKeyOOLBOTOKMDSMKJ-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.40
Rot. Bonds7

About 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide

2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (PubChem CID 43908476) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
PubChem CID43908476
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1nccn1-c1ccc(CNC(=O)c2ccccc2SCc2ccccc2)cc1
InChIInChI=1S/C25H23N3OS/c1-19-26-15-16-28(19)22-13-11-20(12-14-22)17-27-25(29)23-9-5-6-10-24(23)30-18-21-7-3-2-4-8-21/h2-16H,17-18H2,1H3,(H,27,29)
InChIKeyOOLBOTOKMDSMKJ-UHFFFAOYSA-N
XLogP5.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43905420
2-[benzenesulfonyl(methyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 92679888
2-(2-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 100632169
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43907556
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 53159101
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 56863738
2-[(4-cyanophenyl)methylsulfanyl]-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]benzamide
CID 78902311
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]furan-3-carboxamide
CID 53159097
N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082231
4-[benzyl(methylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43908963
(2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 92678022

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (CID 43908476) is 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is Cc1nccn1-c1ccc(CNC(=O)c2ccccc2SCc2ccccc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is OOLBOTOKMDSMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-19-26-15-16-28(19)22-13-11-20(12-14-22)17-27-25(29)23-9-5-6-10-24(23)30-18-21-7-3-2-4-8-21/h2-16H,17-18H2,1H3,(H,27,29).
What are the key properties of 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 413.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 43908476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).