N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H18N6O2S — CID 167958195

IUPACN-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(Cn2nnc(NC(=O)c3csc4c3CCCC4)c2C)no1
InChIInChI=1S/C16H18N6O2S/c1-9-15(19-21-22(9)7-14-17-10(2)24-20-14)18-16(23)12-8-25-13-6-4-3-5-11(12)13/h8H,3-7H2,1-2H3,(H,18,23)
InChIKeyCNWOSGKFEUMAJB-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.52
Rot. Bonds4

About N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167958195) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167958195
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC NameN-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(Cn2nnc(NC(=O)c3csc4c3CCCC4)c2C)no1
InChIInChI=1S/C16H18N6O2S/c1-9-15(19-21-22(9)7-14-17-10(2)24-20-14)18-16(23)12-8-25-13-6-4-3-5-11(12)13/h8H,3-7H2,1-2H3,(H,18,23)
InChIKeyCNWOSGKFEUMAJB-UHFFFAOYSA-N
XLogP2.52
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167958195) is N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nc(Cn2nnc(NC(=O)c3csc4c3CCCC4)c2C)no1.
What is the InChIKey of N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CNWOSGKFEUMAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-9-15(19-21-22(9)7-14-17-10(2)24-20-14)18-16(23)12-8-25-13-6-4-3-5-11(12)13/h8H,3-7H2,1-2H3,(H,18,23).
What are the key properties of N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 358.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167958195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).