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

C28H30N4O4S2 — CID 10120073

IUPAC3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccnc5ccccc45)CC3)s2)c1
InChIInChI=1S/C28H30N4O4S2/c1-36-23-6-4-5-20(17-23)28(33)31-19-24-9-10-27(37-24)38(34,35)32-15-12-22(13-16-32)30-18-21-11-14-29-26-8-3-2-7-25(21)26/h2-11,14,17,22,30H,12-13,15-16,18-19H2,1H3,(H,31,33)
InChIKeyDOBMKOAVENARPA-UHFFFAOYSA-N
MW550.71 g/mol
LogP4.18
Rot. Bonds9

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

3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 10120073) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID10120073
Molecular FormulaC28H30N4O4S2
Molecular Weight550.71 g/mol
Exact Mass550.17
IUPAC Name3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccnc5ccccc45)CC3)s2)c1
InChIInChI=1S/C28H30N4O4S2/c1-36-23-6-4-5-20(17-23)28(33)31-19-24-9-10-27(37-24)38(34,35)32-15-12-22(13-16-32)30-18-21-11-14-29-26-8-3-2-7-25(21)26/h2-11,14,17,22,30H,12-13,15-16,18-19H2,1H3,(H,31,33)
InChIKeyDOBMKOAVENARPA-UHFFFAOYSA-N
XLogP4.18
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.18
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-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 10120073) is 3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCc4ccnc5ccccc45)CC3)s2)c1.
What is the InChIKey of 3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is DOBMKOAVENARPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-36-23-6-4-5-20(17-23)28(33)31-19-24-9-10-27(37-24)38(34,35)32-15-12-22(13-16-32)30-18-21-11-14-29-26-8-3-2-7-25(21)26/h2-11,14,17,22,30H,12-13,15-16,18-19H2,1H3,(H,31,33).
What are the key properties of 3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
3-methoxy-N-[[5-[4-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 550.71 g/mol, XLogP of 4.18, 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-(quinolin-4-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 10120073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).