3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C26H32N4O4S2 — CID 10143114

IUPAC3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC(NCCc4ccccn4)CC3)s2)c1
InChIInChI=1S/C26H32N4O4S2/c1-34-23-9-4-6-20(18-23)26(31)29-19-24-10-11-25(35-24)36(32,33)30-16-5-8-22(13-17-30)28-15-12-21-7-2-3-14-27-21/h2-4,6-7,9-11,14,18,22,28H,5,8,12-13,15-17,19H2,1H3,(H,29,31)
InChIKeyCWRSKSUXNCINND-UHFFFAOYSA-N
MW528.70 g/mol
LogP3.46
Rot. Bonds10

About 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 10143114) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID10143114
Molecular FormulaC26H32N4O4S2
Molecular Weight528.70 g/mol
Exact Mass528.19
IUPAC Name3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC(NCCc4ccccn4)CC3)s2)c1
InChIInChI=1S/C26H32N4O4S2/c1-34-23-9-4-6-20(18-23)26(31)29-19-24-10-11-25(35-24)36(32,33)30-16-5-8-22(13-17-30)28-15-12-21-7-2-3-14-27-21/h2-4,6-7,9-11,14,18,22,28H,5,8,12-13,15-17,19H2,1H3,(H,29,31)
InChIKeyCWRSKSUXNCINND-UHFFFAOYSA-N
XLogP3.46
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 10143114) is 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC(NCCc4ccccn4)CC3)s2)c1.
What is the InChIKey of 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is CWRSKSUXNCINND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-34-23-9-4-6-20(18-23)26(31)29-19-24-10-11-25(35-24)36(32,33)30-16-5-8-22(13-17-30)28-15-12-21-7-2-3-14-27-21/h2-4,6-7,9-11,14,18,22,28H,5,8,12-13,15-17,19H2,1H3,(H,29,31).
What are the key properties of 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 528.70 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 10143114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).