methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate

C18H20N4O4S2 — CID 24566610

IUPACmethyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate
SMILESCCCN(CC(=O)Nc1ccsc1C(=O)OC)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C18H20N4O4S2/c1-3-7-22(11-15-20-21-17(26-15)13-5-4-8-27-13)10-14(23)19-12-6-9-28-16(12)18(24)25-2/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,19,23)
InChIKeyKSBQOCVHHLVCFD-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.50
Rot. Bonds9

About methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate (PubChem CID 24566610) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate
PubChem CID24566610
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Namemethyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate
SMILESCCCN(CC(=O)Nc1ccsc1C(=O)OC)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C18H20N4O4S2/c1-3-7-22(11-15-20-21-17(26-15)13-5-4-8-27-13)10-14(23)19-12-6-9-28-16(12)18(24)25-2/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,19,23)
InChIKeyKSBQOCVHHLVCFD-UHFFFAOYSA-N
XLogP3.50
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate (CID 24566610) is methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate is CCCN(CC(=O)Nc1ccsc1C(=O)OC)Cc1nnc(-c2cccs2)o1.
What is the InChIKey of methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is KSBQOCVHHLVCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-3-7-22(11-15-20-21-17(26-15)13-5-4-8-27-13)10-14(23)19-12-6-9-28-16(12)18(24)25-2/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,19,23).
What are the key properties of methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 420.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 24566610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).