4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C23H21FN4O3S — CID 3241455

IUPAC4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)no1
InChIInChI=1S/C23H21FN4O3S/c1-15-12-21(27-31-15)26-22(29)14-32-20-13-28(19-5-3-2-4-18(19)20)11-10-25-23(30)16-6-8-17(24)9-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyLCWXTWRTCXJUJT-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.24
Rot. Bonds8

About 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 3241455) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID3241455
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)no1
InChIInChI=1S/C23H21FN4O3S/c1-15-12-21(27-31-15)26-22(29)14-32-20-13-28(19-5-3-2-4-18(19)20)11-10-25-23(30)16-6-8-17(24)9-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyLCWXTWRTCXJUJT-UHFFFAOYSA-N
XLogP4.24
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 3241455) is 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)no1.
What is the InChIKey of 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is LCWXTWRTCXJUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-15-12-21(27-31-15)26-22(29)14-32-20-13-28(19-5-3-2-4-18(19)20)11-10-25-23(30)16-6-8-17(24)9-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 452.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 3241455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).