2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

C25H29N3O2S — CID 35437433

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C25H29N3O2S/c1-18-23(19(2)30-27-18)17-31-24-12-6-5-11-22(24)25(29)26-15-20-9-3-4-10-21(20)16-28-13-7-8-14-28/h3-6,9-12H,7-8,13-17H2,1-2H3,(H,26,29)
InChIKeyFVSNFFIBIVXNLJ-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.11
Rot. Bonds8

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 35437433) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID35437433
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C25H29N3O2S/c1-18-23(19(2)30-27-18)17-31-24-12-6-5-11-22(24)25(29)26-15-20-9-3-4-10-21(20)16-28-13-7-8-14-28/h3-6,9-12H,7-8,13-17H2,1-2H3,(H,26,29)
InChIKeyFVSNFFIBIVXNLJ-UHFFFAOYSA-N
XLogP5.11
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 134022129
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2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
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2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
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N-[3-(dimethylamino)propyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (CID 35437433) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)NCc1ccccc1CN1CCCC1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is FVSNFFIBIVXNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-18-23(19(2)30-27-18)17-31-24-12-6-5-11-22(24)25(29)26-15-20-9-3-4-10-21(20)16-28-13-7-8-14-28/h3-6,9-12H,7-8,13-17H2,1-2H3,(H,26,29).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 435.59 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 35437433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).