N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide

C21H17N3O2S — CID 90562217

IUPACN-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1Cc1nc(C2CC2)no1)c1cc2ccccc2s1
InChIInChI=1S/C21H17N3O2S/c25-21(18-11-15-6-2-4-8-17(15)27-18)22-16-7-3-1-5-14(16)12-19-23-20(24-26-19)13-9-10-13/h1-8,11,13H,9-10,12H2,(H,22,25)
InChIKeyMZFPRALGSHCDCG-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.00
Rot. Bonds5

About N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide

N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 90562217) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID90562217
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1Cc1nc(C2CC2)no1)c1cc2ccccc2s1
InChIInChI=1S/C21H17N3O2S/c25-21(18-11-15-6-2-4-8-17(15)27-18)22-16-7-3-1-5-14(16)12-19-23-20(24-26-19)13-9-10-13/h1-8,11,13H,9-10,12H2,(H,22,25)
InChIKeyMZFPRALGSHCDCG-UHFFFAOYSA-N
XLogP5.00
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1,2-oxazole-3-carboxamide
CID 71800500
2,5-dichloro-N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 72717371
1-(4-chlorophenyl)-3-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90562228
1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(4-fluorophenyl)urea
CID 90562232
N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(2,4-difluorophenyl)acetamide
CID 90562214
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea
CID 90562248
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 91939341
N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90562273
methyl N-[4-[[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]sulfamoyl]phenyl]carbamate
CID 90562370
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 68948097

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide (CID 90562217) is N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1Cc1nc(C2CC2)no1)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MZFPRALGSHCDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c25-21(18-11-15-6-2-4-8-17(15)27-18)22-16-7-3-1-5-14(16)12-19-23-20(24-26-19)13-9-10-13/h1-8,11,13H,9-10,12H2,(H,22,25).
What are the key properties of N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90562217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).