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

C20H18FN3O3S — CID 55518565

IUPAC2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide
SMILESCc1nc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)oc1C
InChIInChI=1S/C20H18FN3O3S/c1-12-13(2)27-20(22-12)28-11-18(25)24-17-6-4-3-5-16(17)19(26)23-15-9-7-14(21)8-10-15/h3-10H,11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXIKLOSDFCLQTOX-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.41
Rot. Bonds6

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

2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide (PubChem CID 55518565) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide
PubChem CID55518565
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide
SMILESCc1nc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)oc1C
InChIInChI=1S/C20H18FN3O3S/c1-12-13(2)27-20(22-12)28-11-18(25)24-17-6-4-3-5-16(17)19(26)23-15-9-7-14(21)8-10-15/h3-10H,11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXIKLOSDFCLQTOX-UHFFFAOYSA-N
XLogP4.41
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide (CID 55518565) is 2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide is Cc1nc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)oc1C.
What is the InChIKey of 2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide?
The InChIKey is XIKLOSDFCLQTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-12-13(2)27-20(22-12)28-11-18(25)24-17-6-4-3-5-16(17)19(26)23-15-9-7-14(21)8-10-15/h3-10H,11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide?
2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide has a molecular weight of 399.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 55518565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).