N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide

C21H25N3O2S — CID 121281479

IUPACN-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)C3=CCCC3)c2-c2nc(C3CC3)no2)C1
InChIInChI=1S/C21H25N3O2S/c1-2-12-7-10-15-16(11-12)27-21(23-19(25)14-5-3-4-6-14)17(15)20-22-18(24-26-20)13-8-9-13/h5,12-13H,2-4,6-11H2,1H3,(H,23,25)
InChIKeyALHGRPXKONYNAZ-UHFFFAOYSA-N
MW383.52 g/mol
LogP5.24
Rot. Bonds5

About N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide

N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (PubChem CID 121281479) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
PubChem CID121281479
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)C3=CCCC3)c2-c2nc(C3CC3)no2)C1
InChIInChI=1S/C21H25N3O2S/c1-2-12-7-10-15-16(11-12)27-21(23-19(25)14-5-3-4-6-14)17(15)20-22-18(24-26-20)13-8-9-13/h5,12-13H,2-4,6-11H2,1H3,(H,23,25)
InChIKeyALHGRPXKONYNAZ-UHFFFAOYSA-N
XLogP5.24
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The IUPAC name of N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (CID 121281479) is N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.
What is the SMILES notation for N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The canonical SMILES for N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is CCC1CCc2c(sc(NC(=O)C3=CCCC3)c2-c2nc(C3CC3)no2)C1.
What is the InChIKey of N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The InChIKey is ALHGRPXKONYNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-12-7-10-15-16(11-12)27-21(23-19(25)14-5-3-4-6-14)17(15)20-22-18(24-26-20)13-8-9-13/h5,12-13H,2-4,6-11H2,1H3,(H,23,25).
What are the key properties of N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is sourced from PubChem (CID 121281479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).