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

C25H26N4O5S — CID 3242489

IUPAC3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1OC
InChIInChI=1S/C25H26N4O5S/c1-16-12-23(28-34-16)27-24(30)15-35-22-14-29(19-7-5-4-6-18(19)22)11-10-26-25(31)17-8-9-20(32-2)21(13-17)33-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,26,31)(H,27,28,30)
InChIKeyJSDCUFBXRBYXSN-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.12
Rot. Bonds10

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

3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 3242489) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID3242489
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1OC
InChIInChI=1S/C25H26N4O5S/c1-16-12-23(28-34-16)27-24(30)15-35-22-14-29(19-7-5-4-6-18(19)22)11-10-26-25(31)17-8-9-20(32-2)21(13-17)33-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,26,31)(H,27,28,30)
InChIKeyJSDCUFBXRBYXSN-UHFFFAOYSA-N
XLogP4.12
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 3242489) is 3,4-dimethoxy-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 3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is JSDCUFBXRBYXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-16-12-23(28-34-16)27-24(30)15-35-22-14-29(19-7-5-4-6-18(19)22)11-10-26-25(31)17-8-9-20(32-2)21(13-17)33-3/h4-9,12-14H,10-11,15H2,1-3H3,(H,26,31)(H,27,28,30).
What are the key properties of 3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 494.57 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 3242489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).