4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide

C19H22BrN3O2S — CID 1443832

IUPAC4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide
SMILESO=C(CN1CCC(NC(=O)c2ccc(Br)cc2)CC1)NCc1cccs1
InChIInChI=1S/C19H22BrN3O2S/c20-15-5-3-14(4-6-15)19(25)22-16-7-9-23(10-8-16)13-18(24)21-12-17-2-1-11-26-17/h1-6,11,16H,7-10,12-13H2,(H,21,24)(H,22,25)
InChIKeyXJJNPUSHDFTDNR-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.02
Rot. Bonds6

About 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide

4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide (PubChem CID 1443832) has the molecular formula C19H22BrN3O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide
PubChem CID1443832
Molecular FormulaC19H22BrN3O2S
Molecular Weight436.38 g/mol
Exact Mass435.06
IUPAC Name4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide
SMILESO=C(CN1CCC(NC(=O)c2ccc(Br)cc2)CC1)NCc1cccs1
InChIInChI=1S/C19H22BrN3O2S/c20-15-5-3-14(4-6-15)19(25)22-16-7-9-23(10-8-16)13-18(24)21-12-17-2-1-11-26-17/h1-6,11,16H,7-10,12-13H2,(H,21,24)(H,22,25)
InChIKeyXJJNPUSHDFTDNR-UHFFFAOYSA-N
XLogP3.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide (CID 1443832) is 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide is O=C(CN1CCC(NC(=O)c2ccc(Br)cc2)CC1)NCc1cccs1.
What is the InChIKey of 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide?
The InChIKey is XJJNPUSHDFTDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2S/c20-15-5-3-14(4-6-15)19(25)22-16-7-9-23(10-8-16)13-18(24)21-12-17-2-1-11-26-17/h1-6,11,16H,7-10,12-13H2,(H,21,24)(H,22,25).
What are the key properties of 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide?
4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide has a molecular weight of 436.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 1443832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).