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

C20H25N3O2S — CID 121281584

IUPACN-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESCC(C)(C)c1nc(-c2c(NC(=O)C3=CCCC3)sc3c2CCCC3)no1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)19-21-16(23-25-19)15-13-10-6-7-11-14(13)26-18(15)22-17(24)12-8-4-5-9-12/h8H,4-7,9-11H2,1-3H3,(H,22,24)
InChIKeyPUAXLISQLAZRAA-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.02
Rot. Bonds3

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

N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (PubChem CID 121281584) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
PubChem CID121281584
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESCC(C)(C)c1nc(-c2c(NC(=O)C3=CCCC3)sc3c2CCCC3)no1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)19-21-16(23-25-19)15-13-10-6-7-11-14(13)26-18(15)22-17(24)12-8-4-5-9-12/h8H,4-7,9-11H2,1-3H3,(H,22,24)
InChIKeyPUAXLISQLAZRAA-UHFFFAOYSA-N
XLogP5.02
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The IUPAC name of N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (CID 121281584) is N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.
What is the SMILES notation for N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The canonical SMILES for N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is CC(C)(C)c1nc(-c2c(NC(=O)C3=CCCC3)sc3c2CCCC3)no1.
What is the InChIKey of N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The InChIKey is PUAXLISQLAZRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-20(2,3)19-21-16(23-25-19)15-13-10-6-7-11-14(13)26-18(15)22-17(24)12-8-4-5-9-12/h8H,4-7,9-11H2,1-3H3,(H,22,24).
What are the key properties of N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is sourced from PubChem (CID 121281584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).