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

C24H28N4O4S2 — CID 10185402

IUPAC3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccncc4)CC3)s2)c1
InChIInChI=1S/C24H28N4O4S2/c1-32-21-4-2-3-19(15-21)24(29)27-17-22-5-6-23(33-22)34(30,31)28-13-9-20(10-14-28)26-16-18-7-11-25-12-8-18/h2-8,11-12,15,20,26H,9-10,13-14,16-17H2,1H3,(H,27,29)
InChIKeyWMJNMYNGCZXGIA-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.02
Rot. Bonds9

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

3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 10185402) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID10185402
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC Name3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccncc4)CC3)s2)c1
InChIInChI=1S/C24H28N4O4S2/c1-32-21-4-2-3-19(15-21)24(29)27-17-22-5-6-23(33-22)34(30,31)28-13-9-20(10-14-28)26-16-18-7-11-25-12-8-18/h2-8,11-12,15,20,26H,9-10,13-14,16-17H2,1H3,(H,27,29)
InChIKeyWMJNMYNGCZXGIA-UHFFFAOYSA-N
XLogP3.02
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.02
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-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 10185402) is 3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccncc4)CC3)s2)c1.
What is the InChIKey of 3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is WMJNMYNGCZXGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-32-21-4-2-3-19(15-21)24(29)27-17-22-5-6-23(33-22)34(30,31)28-13-9-20(10-14-28)26-16-18-7-11-25-12-8-18/h2-8,11-12,15,20,26H,9-10,13-14,16-17H2,1H3,(H,27,29).
What are the key properties of 3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
3-methoxy-N-[[5-[4-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 500.65 g/mol, XLogP of 3.02, 9 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-(pyridin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 10185402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).