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

C25H30N4O4S2 — CID 10118574

IUPAC3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCCc4ccccn4)CC3)s2)c1
InChIInChI=1S/C25H30N4O4S2/c1-33-22-7-4-5-19(17-22)25(30)28-18-23-8-9-24(34-23)35(31,32)29-15-11-21(12-16-29)27-14-10-20-6-2-3-13-26-20/h2-9,13,17,21,27H,10-12,14-16,18H2,1H3,(H,28,30)
InChIKeyAABAJDPRRHYOAV-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.07
Rot. Bonds10

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

3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 10118574) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID10118574
Molecular FormulaC25H30N4O4S2
Molecular Weight514.67 g/mol
Exact Mass514.17
IUPAC Name3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCCc4ccccn4)CC3)s2)c1
InChIInChI=1S/C25H30N4O4S2/c1-33-22-7-4-5-19(17-22)25(30)28-18-23-8-9-24(34-23)35(31,32)29-15-11-21(12-16-29)27-14-10-20-6-2-3-13-26-20/h2-9,13,17,21,27H,10-12,14-16,18H2,1H3,(H,28,30)
InChIKeyAABAJDPRRHYOAV-UHFFFAOYSA-N
XLogP3.07
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.07
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)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 10118574) is 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCCc4ccccn4)CC3)s2)c1.
What is the InChIKey of 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is AABAJDPRRHYOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-33-22-7-4-5-19(17-22)25(30)28-18-23-8-9-24(34-23)35(31,32)29-15-11-21(12-16-29)27-14-10-20-6-2-3-13-26-20/h2-9,13,17,21,27H,10-12,14-16,18H2,1H3,(H,28,30).
What are the key properties of 3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
3-methoxy-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 3.07, 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)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 10118574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).