2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide

C19H21F3N4O3S — CID 24981607

IUPAC2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)no1
InChIInChI=1S/C19H21F3N4O3S/c1-12-8-16(25-29-12)24-18(28)11-30-10-17(27)23-14-9-13(19(20,21)22)4-5-15(14)26-6-2-3-7-26/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyNXOXFYQMJXTMHJ-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.91
Rot. Bonds7

About 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide

2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 24981607) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID24981607
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)no1
InChIInChI=1S/C19H21F3N4O3S/c1-12-8-16(25-29-12)24-18(28)11-30-10-17(27)23-14-9-13(19(20,21)22)4-5-15(14)26-6-2-3-7-26/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyNXOXFYQMJXTMHJ-UHFFFAOYSA-N
XLogP3.91
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide (CID 24981607) is 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide is Cc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)no1.
What is the InChIKey of 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NXOXFYQMJXTMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-12-8-16(25-29-12)24-18(28)11-30-10-17(27)23-14-9-13(19(20,21)22)4-5-15(14)26-6-2-3-7-26/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 442.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24981607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).