N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide

C16H20N4O4S — CID 3245805

IUPACN-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccco1
InChIInChI=1S/C16H20N4O4S/c21-14(20-7-3-1-2-4-8-20)11-25-16-19-18-13(24-16)10-17-15(22)12-6-5-9-23-12/h5-6,9H,1-4,7-8,10-11H2,(H,17,22)
InChIKeyUYIBXJNNFJWGFE-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.09
Rot. Bonds6

About N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide

N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide (PubChem CID 3245805) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
PubChem CID3245805
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC NameN-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccco1
InChIInChI=1S/C16H20N4O4S/c21-14(20-7-3-1-2-4-8-20)11-25-16-19-18-13(24-16)10-17-15(22)12-6-5-9-23-12/h5-6,9H,1-4,7-8,10-11H2,(H,17,22)
InChIKeyUYIBXJNNFJWGFE-UHFFFAOYSA-N
XLogP2.09
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide (CID 3245805) is N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide is O=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccco1.
What is the InChIKey of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The InChIKey is UYIBXJNNFJWGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c21-14(20-7-3-1-2-4-8-20)11-25-16-19-18-13(24-16)10-17-15(22)12-6-5-9-23-12/h5-6,9H,1-4,7-8,10-11H2,(H,17,22).
What are the key properties of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide has a molecular weight of 364.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3245805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).