3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C32H32N2O2S — CID 56594371

IUPAC3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESO=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2csc3ccccc3c2=O)c1
InChIInChI=1S/C32H32N2O2S/c35-31-27-11-2-3-13-30(27)37-21-28(31)24-8-6-10-25(19-24)32(36)33-29-12-7-9-23-18-22(14-15-26(23)29)20-34-16-4-1-5-17-34/h2-3,6,8,10-11,13-15,18-19,21,29H,1,4-5,7,9,12,16-17,20H2,(H,33,36)/t29-/m1/s1
InChIKeyNTQJDUGWWDRDKJ-GDLZYMKVSA-N
MW508.69 g/mol
LogP6.72
Rot. Bonds5

About 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 56594371) has the molecular formula C32H32N2O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

Compound Name3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
PubChem CID56594371
Molecular FormulaC32H32N2O2S
Molecular Weight508.69 g/mol
Exact Mass508.22
IUPAC Name3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESO=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2csc3ccccc3c2=O)c1
InChIInChI=1S/C32H32N2O2S/c35-31-27-11-2-3-13-30(27)37-21-28(31)24-8-6-10-25(19-24)32(36)33-29-12-7-9-23-18-22(14-15-26(23)29)20-34-16-4-1-5-17-34/h2-3,6,8,10-11,13-15,18-19,21,29H,1,4-5,7,9,12,16-17,20H2,(H,33,36)/t29-/m1/s1
InChIKeyNTQJDUGWWDRDKJ-GDLZYMKVSA-N
XLogP6.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The IUPAC name of 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 56594371) is 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.
What is the SMILES notation for 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The canonical SMILES for 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2csc3ccccc3c2=O)c1.
What is the InChIKey of 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The InChIKey is NTQJDUGWWDRDKJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H32N2O2S/c35-31-27-11-2-3-13-30(27)37-21-28(31)24-8-6-10-25(19-24)32(36)33-29-12-7-9-23-18-22(14-15-26(23)29)20-34-16-4-1-5-17-34/h2-3,6,8,10-11,13-15,18-19,21,29H,1,4-5,7,9,12,16-17,20H2,(H,33,36)/t29-/m1/s1.
What are the key properties of 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 508.69 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxothiochromen-3-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 56594371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).