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

C23H23N5O3S2 — CID 3243243

IUPAC4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1
InChIInChI=1S/C23H23N5O3S2/c1-15-26-27-23(33-15)25-21(29)14-32-20-13-28(19-6-4-3-5-18(19)20)12-11-24-22(30)16-7-9-17(31-2)10-8-16/h3-10,13H,11-12,14H2,1-2H3,(H,24,30)(H,25,27,29)
InChIKeyPTUUHQJGHXAYGP-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.97
Rot. Bonds9

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

4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 3243243) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID3243243
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1
InChIInChI=1S/C23H23N5O3S2/c1-15-26-27-23(33-15)25-21(29)14-32-20-13-28(19-6-4-3-5-18(19)20)12-11-24-22(30)16-7-9-17(31-2)10-8-16/h3-10,13H,11-12,14H2,1-2H3,(H,24,30)(H,25,27,29)
InChIKeyPTUUHQJGHXAYGP-UHFFFAOYSA-N
XLogP3.97
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 3243243) is 4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1.
What is the InChIKey of 4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is PTUUHQJGHXAYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-15-26-27-23(33-15)25-21(29)14-32-20-13-28(19-6-4-3-5-18(19)20)12-11-24-22(30)16-7-9-17(31-2)10-8-16/h3-10,13H,11-12,14H2,1-2H3,(H,24,30)(H,25,27,29).
What are the key properties of 4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 481.60 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 3243243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).