3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide

C24H29Cl2N3O2S — CID 39145894

IUPAC3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
SMILESCCCNC(=O)CN1CCC(NC(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)CC1
InChIInChI=1S/C24H29Cl2N3O2S/c1-2-10-27-23(30)15-29-11-8-20(9-12-29)28-24(31)18-5-3-4-17(13-18)16-32-22-14-19(25)6-7-21(22)26/h3-7,13-14,20H,2,8-12,15-16H2,1H3,(H,27,30)(H,28,31)
InChIKeyQTWQWHFMXFSXQT-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.01
Rot. Bonds9

About 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide

3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide (PubChem CID 39145894) has the molecular formula C24H29Cl2N3O2S and a molecular weight of 494.49 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
PubChem CID39145894
Molecular FormulaC24H29Cl2N3O2S
Molecular Weight494.49 g/mol
Exact Mass493.14
IUPAC Name3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
SMILESCCCNC(=O)CN1CCC(NC(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)CC1
InChIInChI=1S/C24H29Cl2N3O2S/c1-2-10-27-23(30)15-29-11-8-20(9-12-29)28-24(31)18-5-3-4-17(13-18)16-32-22-14-19(25)6-7-21(22)26/h3-7,13-14,20H,2,8-12,15-16H2,1H3,(H,27,30)(H,28,31)
InChIKeyQTWQWHFMXFSXQT-UHFFFAOYSA-N
XLogP5.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide (CID 39145894) is 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide is CCCNC(=O)CN1CCC(NC(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)CC1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide?
The InChIKey is QTWQWHFMXFSXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2S/c1-2-10-27-23(30)15-29-11-8-20(9-12-29)28-24(31)18-5-3-4-17(13-18)16-32-22-14-19(25)6-7-21(22)26/h3-7,13-14,20H,2,8-12,15-16H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide?
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide has a molecular weight of 494.49 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 39145894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).