5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide

C18H24BrClN2OS — CID 91814232

IUPAC5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1CCN(C2CCSCC2)CC1)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H24BrClN2OS/c19-14-1-2-17(20)16(11-14)18(23)21-12-13-3-7-22(8-4-13)15-5-9-24-10-6-15/h1-2,11,13,15H,3-10,12H2,(H,21,23)
InChIKeyIFBPSNPFBPKACZ-UHFFFAOYSA-N
MW431.83 g/mol
LogP4.44
Rot. Bonds4

About 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide

5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide (PubChem CID 91814232) has the molecular formula C18H24BrClN2OS and a molecular weight of 431.83 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
PubChem CID91814232
Molecular FormulaC18H24BrClN2OS
Molecular Weight431.83 g/mol
Exact Mass430.05
IUPAC Name5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1CCN(C2CCSCC2)CC1)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H24BrClN2OS/c19-14-1-2-17(20)16(11-14)18(23)21-12-13-3-7-22(8-4-13)15-5-9-24-10-6-15/h1-2,11,13,15H,3-10,12H2,(H,21,23)
InChIKeyIFBPSNPFBPKACZ-UHFFFAOYSA-N
XLogP4.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide (CID 91814232) is 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide is O=C(NCC1CCN(C2CCSCC2)CC1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide?
The InChIKey is IFBPSNPFBPKACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClN2OS/c19-14-1-2-17(20)16(11-14)18(23)21-12-13-3-7-22(8-4-13)15-5-9-24-10-6-15/h1-2,11,13,15H,3-10,12H2,(H,21,23).
What are the key properties of 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide?
5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide has a molecular weight of 431.83 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 91814232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).