4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide

C20H24Br2N2O2S — CID 44549087

IUPAC4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESCN1CCCC(COc2ccc(CCNC(=O)c3cc(Br)cs3)cc2Br)C1
InChIInChI=1S/C20H24Br2N2O2S/c1-24-8-2-3-15(11-24)12-26-18-5-4-14(9-17(18)22)6-7-23-20(25)19-10-16(21)13-27-19/h4-5,9-10,13,15H,2-3,6-8,11-12H2,1H3,(H,23,25)
InChIKeyBEVOVTPAOFRXPQ-UHFFFAOYSA-N
MW516.30 g/mol
LogP4.97
Rot. Bonds7

About 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide

4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 44549087) has the molecular formula C20H24Br2N2O2S and a molecular weight of 516.30 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide
PubChem CID44549087
Molecular FormulaC20H24Br2N2O2S
Molecular Weight516.30 g/mol
Exact Mass513.99
IUPAC Name4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESCN1CCCC(COc2ccc(CCNC(=O)c3cc(Br)cs3)cc2Br)C1
InChIInChI=1S/C20H24Br2N2O2S/c1-24-8-2-3-15(11-24)12-26-18-5-4-14(9-17(18)22)6-7-23-20(25)19-10-16(21)13-27-19/h4-5,9-10,13,15H,2-3,6-8,11-12H2,1H3,(H,23,25)
InChIKeyBEVOVTPAOFRXPQ-UHFFFAOYSA-N
XLogP4.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.30
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide (CID 44549087) is 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide is CN1CCCC(COc2ccc(CCNC(=O)c3cc(Br)cs3)cc2Br)C1.
What is the InChIKey of 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is BEVOVTPAOFRXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2N2O2S/c1-24-8-2-3-15(11-24)12-26-18-5-4-14(9-17(18)22)6-7-23-20(25)19-10-16(21)13-27-19/h4-5,9-10,13,15H,2-3,6-8,11-12H2,1H3,(H,23,25).
What are the key properties of 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 516.30 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-bromo-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 44549087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).