N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide

C21H20ClN3O2S — CID 55498908

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C21H20ClN3O2S/c1-13(2)25(21(26)18-11-14-7-3-6-10-17(14)28-18)12-19-23-24-20(27-19)15-8-4-5-9-16(15)22/h3-10,13,18H,11-12H2,1-2H3
InChIKeyGJMMOBPOUALAHT-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.84
Rot. Bonds5

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 55498908) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID55498908
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C21H20ClN3O2S/c1-13(2)25(21(26)18-11-14-7-3-6-10-17(14)28-18)12-19-23-24-20(27-19)15-8-4-5-9-16(15)22/h3-10,13,18H,11-12H2,1-2H3
InChIKeyGJMMOBPOUALAHT-UHFFFAOYSA-N
XLogP4.84
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 55875600
(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41154787
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(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-1-oxo-N-propan-2-yl-4H-isochromene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 55498908) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide is CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is GJMMOBPOUALAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-13(2)25(21(26)18-11-14-7-3-6-10-17(14)28-18)12-19-23-24-20(27-19)15-8-4-5-9-16(15)22/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55498908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).