2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C16H18FN3O3S — CID 24819913

IUPAC2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(F)cc2)no1
InChIInChI=1S/C16H18FN3O3S/c1-11-7-14(19-23-11)18-15(21)9-24-10-16(22)20(2)8-12-3-5-13(17)6-4-12/h3-7H,8-10H2,1-2H3,(H,18,19,21)
InChIKeySMMGQRUTCWIHHF-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.45
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 24819913) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID24819913
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(F)cc2)no1
InChIInChI=1S/C16H18FN3O3S/c1-11-7-14(19-23-11)18-15(21)9-24-10-16(22)20(2)8-12-3-5-13(17)6-4-12/h3-7H,8-10H2,1-2H3,(H,18,19,21)
InChIKeySMMGQRUTCWIHHF-UHFFFAOYSA-N
XLogP2.45
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 24819913) is 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(F)cc2)no1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is SMMGQRUTCWIHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-11-7-14(19-23-11)18-15(21)9-24-10-16(22)20(2)8-12-3-5-13(17)6-4-12/h3-7H,8-10H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 351.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 24819913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).