6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C28H31N3O3S — CID 135207638

IUPAC6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cccs4)cn3)ccc1O2
InChIInChI=1S/C28H31N3O3S/c1-2-3-12-31-13-10-28(11-14-31)17-25(32)23-16-20(7-9-26(23)34-28)24-8-6-21(18-29-24)27(33)30-19-22-5-4-15-35-22/h4-9,15-16,18H,2-3,10-14,17,19H2,1H3,(H,30,33)
InChIKeyNYRNLWDXGBMDFQ-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.34
Rot. Bonds7

About 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 135207638) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID135207638
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cccs4)cn3)ccc1O2
InChIInChI=1S/C28H31N3O3S/c1-2-3-12-31-13-10-28(11-14-31)17-25(32)23-16-20(7-9-26(23)34-28)24-8-6-21(18-29-24)27(33)30-19-22-5-4-15-35-22/h4-9,15-16,18H,2-3,10-14,17,19H2,1H3,(H,30,33)
InChIKeyNYRNLWDXGBMDFQ-UHFFFAOYSA-N
XLogP5.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 135207638) is 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is CCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cccs4)cn3)ccc1O2.
What is the InChIKey of 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is NYRNLWDXGBMDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-2-3-12-31-13-10-28(11-14-31)17-25(32)23-16-20(7-9-26(23)34-28)24-8-6-21(18-29-24)27(33)30-19-22-5-4-15-35-22/h4-9,15-16,18H,2-3,10-14,17,19H2,1H3,(H,30,33).
What are the key properties of 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1'-butyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 135207638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).