N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide

C21H21N3O3S — CID 55640037

IUPACN-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCc1nc(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)oc1C
InChIInChI=1S/C21H21N3O3S/c1-14-15(2)27-21(23-14)28-13-19(25)24-18-11-7-6-10-17(18)20(26)22-12-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyLOHBADZUBRPWER-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.95
Rot. Bonds7

About N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide

N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 55640037) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID55640037
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCc1nc(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)oc1C
InChIInChI=1S/C21H21N3O3S/c1-14-15(2)27-21(23-14)28-13-19(25)24-18-11-7-6-10-17(18)20(26)22-12-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyLOHBADZUBRPWER-UHFFFAOYSA-N
XLogP3.95
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide (CID 55640037) is N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide is Cc1nc(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)oc1C.
What is the InChIKey of N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is LOHBADZUBRPWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-15(2)27-21(23-14)28-13-19(25)24-18-11-7-6-10-17(18)20(26)22-12-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide?
N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 395.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 55640037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).