5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C21H22N8O3S — CID 91164015

IUPAC5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3cncnc3N3CCCCC3)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C21H22N8O3S/c1-12-8-16-13(9-14(12)31-2)17(18(33-16)20(30)24-21-25-27-28-26-21)32-15-10-22-11-23-19(15)29-6-4-3-5-7-29/h8-11H,3-7H2,1-2H3,(H2,24,25,26,27,28,30)
InChIKeyVPTFWYDZQFTIIH-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.56
Rot. Bonds6

About 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 91164015) has the molecular formula C21H22N8O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID91164015
Molecular FormulaC21H22N8O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Name5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3cncnc3N3CCCCC3)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C21H22N8O3S/c1-12-8-16-13(9-14(12)31-2)17(18(33-16)20(30)24-21-25-27-28-26-21)32-15-10-22-11-23-19(15)29-6-4-3-5-7-29/h8-11H,3-7H2,1-2H3,(H2,24,25,26,27,28,30)
InChIKeyVPTFWYDZQFTIIH-UHFFFAOYSA-N
XLogP3.56
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 91164015) is 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2c(Oc3cncnc3N3CCCCC3)c(C(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is VPTFWYDZQFTIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3S/c1-12-8-16-13(9-14(12)31-2)17(18(33-16)20(30)24-21-25-27-28-26-21)32-15-10-22-11-23-19(15)29-6-4-3-5-7-29/h8-11H,3-7H2,1-2H3,(H2,24,25,26,27,28,30).
What are the key properties of 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-3-(4-piperidin-1-ylpyrimidin-5-yl)oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91164015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).