6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid

C20H26N4O4S2 — CID 53056892

IUPAC6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC(CN3CCCC3)C2)c(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C20H26N4O4S2/c25-20(26)16-11-17(22-30(27,28)18-6-4-10-29-18)19(21-12-16)24-9-3-5-15(14-24)13-23-7-1-2-8-23/h4,6,10-12,15,22H,1-3,5,7-9,13-14H2,(H,25,26)
InChIKeyLIPVJQRXEJMVQB-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.95
Rot. Bonds7

About 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid

6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid (PubChem CID 53056892) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
PubChem CID53056892
Molecular FormulaC20H26N4O4S2
Molecular Weight450.59 g/mol
Exact Mass450.14
IUPAC Name6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC(CN3CCCC3)C2)c(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C20H26N4O4S2/c25-20(26)16-11-17(22-30(27,28)18-6-4-10-29-18)19(21-12-16)24-9-3-5-15(14-24)13-23-7-1-2-8-23/h4,6,10-12,15,22H,1-3,5,7-9,13-14H2,(H,25,26)
InChIKeyLIPVJQRXEJMVQB-UHFFFAOYSA-N
XLogP2.95
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866779
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146056298
5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024932
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 93055549
5-[(4-ethylphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53056810
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 93055596
5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 95075744
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
5-[(2-methylphenyl)sulfonylamino]-6-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024994
3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888089
5-[(2,4-dimethylphenyl)sulfonylamino]-6-(3-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53056762

Frequently Asked Questions

What is the IUPAC name of 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid (CID 53056892) is 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCCC(CN3CCCC3)C2)c(NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
The InChIKey is LIPVJQRXEJMVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c25-20(26)16-11-17(22-30(27,28)18-6-4-10-29-18)19(21-12-16)24-9-3-5-15(14-24)13-23-7-1-2-8-23/h4,6,10-12,15,22H,1-3,5,7-9,13-14H2,(H,25,26).
What are the key properties of 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid?
6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid has a molecular weight of 450.59 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 53056892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).