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

C16H19N3O2S — CID 72923499

IUPACN-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)c1nc(CN(C)C(=O)C2Cc3ccccc3S2)no1
InChIInChI=1S/C16H19N3O2S/c1-10(2)15-17-14(18-21-15)9-19(3)16(20)13-8-11-6-4-5-7-12(11)22-13/h4-7,10,13H,8-9H2,1-3H3
InChIKeyTUOMMRYTJQGVON-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.87
Rot. Bonds4

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

N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 72923499) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID72923499
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)c1nc(CN(C)C(=O)C2Cc3ccccc3S2)no1
InChIInChI=1S/C16H19N3O2S/c1-10(2)15-17-14(18-21-15)9-19(3)16(20)13-8-11-6-4-5-7-12(11)22-13/h4-7,10,13H,8-9H2,1-3H3
InChIKeyTUOMMRYTJQGVON-UHFFFAOYSA-N
XLogP2.87
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 72923499) is N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is CC(C)c1nc(CN(C)C(=O)C2Cc3ccccc3S2)no1.
What is the InChIKey of N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is TUOMMRYTJQGVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10(2)15-17-14(18-21-15)9-19(3)16(20)13-8-11-6-4-5-7-12(11)22-13/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 72923499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).