4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide

C16H23BrN2OS — CID 107020528

IUPAC4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C16H23BrN2OS/c1-12-5-2-3-9-19(12)10-4-8-18-16(20)14-7-6-13(17)11-15(14)21/h6-7,11-12,21H,2-5,8-10H2,1H3,(H,18,20)
InChIKeyCSYQYYFDPZOUND-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.73
Rot. Bonds5

About 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide

4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide (PubChem CID 107020528) has the molecular formula C16H23BrN2OS and a molecular weight of 371.34 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide
PubChem CID107020528
Molecular FormulaC16H23BrN2OS
Molecular Weight371.34 g/mol
Exact Mass370.07
IUPAC Name4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C16H23BrN2OS/c1-12-5-2-3-9-19(12)10-4-8-18-16(20)14-7-6-13(17)11-15(14)21/h6-7,11-12,21H,2-5,8-10H2,1H3,(H,18,20)
InChIKeyCSYQYYFDPZOUND-UHFFFAOYSA-N
XLogP3.73
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
4-fluoro-2-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 47040952
3-bromo-5-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 104851771
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
CID 107024007
2-amino-N-[4-(2-methylpiperidin-1-yl)butyl]benzamide
CID 119946610
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
2-fluoro-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 80710568
2,3,4-trimethoxy-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472517
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 114138158
2-methoxy-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide
CID 134003012
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 95281410

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide (CID 107020528) is 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide is CC1CCCCN1CCCNC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide?
The InChIKey is CSYQYYFDPZOUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS/c1-12-5-2-3-9-19(12)10-4-8-18-16(20)14-7-6-13(17)11-15(14)21/h6-7,11-12,21H,2-5,8-10H2,1H3,(H,18,20).
What are the key properties of 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide?
4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide has a molecular weight of 371.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107020528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).