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

C48H56N8O8S4 — CID 159895500

IUPAC3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccccn4)CC3)s2)c1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4cccnc4)CC3)s2)c1
InChIInChI=1S/2C24H28N4O4S2/c1-32-21-6-2-5-19(14-21)24(29)27-17-22-7-8-23(33-22)34(30,31)28-12-9-20(10-13-28)26-16-18-4-3-11-25-15-18;1-32-21-7-4-5-18(15-21)24(29)27-17-22-8-9-23(33-22)34(30,31)28-13-10-19(11-14-28)26-16-20-6-2-3-12-25-20/h2-8,11,14-15,20,26H,9-10,12-13,16-17H2,1H3,(H,27,29);2-9,12,15,19,26H,10-11,13-14,16-17H2,1H3,(H,27,29)
InChIKeyNVHFJMHKOOLLKM-UHFFFAOYSA-N
MW1001.29 g/mol
LogP6.05
Rot. Bonds18

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

3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 159895500) has the molecular formula C48H56N8O8S4 and a molecular weight of 1001.29 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID159895500
Molecular FormulaC48H56N8O8S4
Molecular Weight1001.29 g/mol
Exact Mass1000.31
IUPAC Name3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccccn4)CC3)s2)c1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4cccnc4)CC3)s2)c1
InChIInChI=1S/2C24H28N4O4S2/c1-32-21-6-2-5-19(14-21)24(29)27-17-22-7-8-23(33-22)34(30,31)28-12-9-20(10-13-28)26-16-18-4-3-11-25-15-18;1-32-21-7-4-5-18(15-21)24(29)27-17-22-8-9-23(33-22)34(30,31)28-13-10-19(11-14-28)26-16-20-6-2-3-12-25-20/h2-8,11,14-15,20,26H,9-10,12-13,16-17H2,1H3,(H,27,29);2-9,12,15,19,26H,10-11,13-14,16-17H2,1H3,(H,27,29)
InChIKeyNVHFJMHKOOLLKM-UHFFFAOYSA-N
XLogP6.05
TPSA201.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.29
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 159895500) is 3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccccn4)CC3)s2)c1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4cccnc4)CC3)s2)c1.
What is the InChIKey of 3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is NVHFJMHKOOLLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28N4O4S2/c1-32-21-6-2-5-19(14-21)24(29)27-17-22-7-8-23(33-22)34(30,31)28-12-9-20(10-13-28)26-16-18-4-3-11-25-15-18;1-32-21-7-4-5-18(15-21)24(29)27-17-22-8-9-23(33-22)34(30,31)28-13-10-19(11-14-28)26-16-20-6-2-3-12-25-20/h2-8,11,14-15,20,26H,9-10,12-13,16-17H2,1H3,(H,27,29);2-9,12,15,19,26H,10-11,13-14,16-17H2,1H3,(H,27,29).
What are the key properties of 3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1001.29 g/mol, XLogP of 6.05, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 159895500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).