1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone

C18H27BrN2OS — CID 126835326

IUPAC1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCc2cccc(Br)c2SC(C)(C)C)CC1
InChIInChI=1S/C18H27BrN2OS/c1-13(22)21-10-8-15(9-11-21)20-12-14-6-5-7-16(19)17(14)23-18(2,3)4/h5-7,15,20H,8-12H2,1-4H3
InChIKeyJDIWAZFCNIJNFF-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.44
Rot. Bonds4

About 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone

1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone (PubChem CID 126835326) has the molecular formula C18H27BrN2OS and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone
PubChem CID126835326
Molecular FormulaC18H27BrN2OS
Molecular Weight399.40 g/mol
Exact Mass398.10
IUPAC Name1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCc2cccc(Br)c2SC(C)(C)C)CC1
InChIInChI=1S/C18H27BrN2OS/c1-13(22)21-10-8-15(9-11-21)20-12-14-6-5-7-16(19)17(14)23-18(2,3)4/h5-7,15,20H,8-12H2,1-4H3
InChIKeyJDIWAZFCNIJNFF-UHFFFAOYSA-N
XLogP4.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2,3-dichlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224238
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-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43234694
1-[4-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224255
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
1-[4-[(2-propan-2-yloxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224279
2-[4-[(2-bromophenyl)methylamino]piperidin-1-yl]-N-methylacetamide
CID 38056666
1-[4-[(2-methoxy-3-pyridinyl)methylamino]piperidin-1-yl]ethanone
CID 60762093
4-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-chlorophenyl]methylamino]piperidine-1-carboxylic acid
CID 22744690
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
1-[4-(furan-3-ylmethylamino)piperidin-1-yl]ethanone
CID 60979868

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone (CID 126835326) is 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NCc2cccc(Br)c2SC(C)(C)C)CC1.
What is the InChIKey of 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone?
The InChIKey is JDIWAZFCNIJNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2OS/c1-13(22)21-10-8-15(9-11-21)20-12-14-6-5-7-16(19)17(14)23-18(2,3)4/h5-7,15,20H,8-12H2,1-4H3.
What are the key properties of 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone?
1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone has a molecular weight of 399.40 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 1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 126835326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).