1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone

C17H23BrN2OS — CID 154747840

IUPAC1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2c3cc(Br)ccc3SCC2C)CC1
InChIInChI=1S/C17H23BrN2OS/c1-11-10-22-16-4-3-13(18)9-15(16)17(11)19-14-5-7-20(8-6-14)12(2)21/h3-4,9,11,14,17,19H,5-8,10H2,1-2H3
InChIKeyZFAGOJDDIWJVDW-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.83
Rot. Bonds2

About 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone

1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone (PubChem CID 154747840) has the molecular formula C17H23BrN2OS and a molecular weight of 383.36 g/mol. Its IUPAC name is 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone
PubChem CID154747840
Molecular FormulaC17H23BrN2OS
Molecular Weight383.36 g/mol
Exact Mass382.07
IUPAC Name1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2c3cc(Br)ccc3SCC2C)CC1
InChIInChI=1S/C17H23BrN2OS/c1-11-10-22-16-4-3-13(18)9-15(16)17(11)19-14-5-7-20(8-6-14)12(2)21/h3-4,9,11,14,17,19H,5-8,10H2,1-2H3
InChIKeyZFAGOJDDIWJVDW-UHFFFAOYSA-N
XLogP3.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[3-(3-bromophenyl)cyclobutyl]amino]piperidin-1-yl]ethanone
CID 43746005
1-[4-[1-(3-bromophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43426728
5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 83913289
1-[4-(cyclopentylamino)piperidin-1-yl]ethanone
CID 43222863
1-[4-[(5-bromo-2-chlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 103792409
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 94156488
N-(1-acetylpiperidin-4-yl)-4-bromo-2-methoxybenzamide
CID 78988011
1-[4-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224255
1-[4-(4-bromo-2,6-dichloroanilino)piperidin-1-yl]ethanone
CID 43773718
1-[4-[(5-methylthiolan-3-yl)amino]piperidin-1-yl]ethanone
CID 79941639
1-[4-[(2,3-dimethylcyclopentyl)amino]piperidin-1-yl]ethanone
CID 64907781

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone (CID 154747840) is 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NC2c3cc(Br)ccc3SCC2C)CC1.
What is the InChIKey of 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is ZFAGOJDDIWJVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2OS/c1-11-10-22-16-4-3-13(18)9-15(16)17(11)19-14-5-7-20(8-6-14)12(2)21/h3-4,9,11,14,17,19H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone?
1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 383.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-bromo-3-methyl-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 154747840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).