5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide

C22H21F2N3O3S — CID 130426687

IUPAC5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(CN3CCCCC3)cc2)sc2c(F)c(O)c(F)cc12
InChIInChI=1S/C22H21F2N3O3S/c23-15-10-14-16(20(25)29)22(31-19(14)17(24)18(15)28)26-21(30)13-6-4-12(5-7-13)11-27-8-2-1-3-9-27/h4-7,10,28H,1-3,8-9,11H2,(H2,25,29)(H,26,30)
InChIKeyJKZWPGMKJZXYQI-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.22
Rot. Bonds5

About 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide

5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide (PubChem CID 130426687) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
PubChem CID130426687
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(CN3CCCCC3)cc2)sc2c(F)c(O)c(F)cc12
InChIInChI=1S/C22H21F2N3O3S/c23-15-10-14-16(20(25)29)22(31-19(14)17(24)18(15)28)26-21(30)13-6-4-12(5-7-13)11-27-8-2-1-3-9-27/h4-7,10,28H,1-3,8-9,11H2,(H2,25,29)(H,26,30)
InChIKeyJKZWPGMKJZXYQI-UHFFFAOYSA-N
XLogP4.22
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
The IUPAC name of 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide (CID 130426687) is 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccc(CN3CCCCC3)cc2)sc2c(F)c(O)c(F)cc12.
What is the InChIKey of 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
The InChIKey is JKZWPGMKJZXYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c23-15-10-14-16(20(25)29)22(31-19(14)17(24)18(15)28)26-21(30)13-6-4-12(5-7-13)11-27-8-2-1-3-9-27/h4-7,10,28H,1-3,8-9,11H2,(H2,25,29)(H,26,30).
What are the key properties of 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide?
5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 130426687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).