4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane

C16H25BrN2S — CID 64877632

IUPAC4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane
SMILESCC1(C)CNC2(CCCCC2)CN1Cc1ccc(Br)s1
InChIInChI=1S/C16H25BrN2S/c1-15(2)11-18-16(8-4-3-5-9-16)12-19(15)10-13-6-7-14(17)20-13/h6-7,18H,3-5,8-12H2,1-2H3
InChIKeyRKXDQTJAEBSMHW-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.40
Rot. Bonds2

About 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane

4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane (PubChem CID 64877632) has the molecular formula C16H25BrN2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane
PubChem CID64877632
Molecular FormulaC16H25BrN2S
Molecular Weight357.36 g/mol
Exact Mass356.09
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane
SMILESCC1(C)CNC2(CCCCC2)CN1Cc1ccc(Br)s1
InChIInChI=1S/C16H25BrN2S/c1-15(2)11-18-16(8-4-3-5-9-16)12-19(15)10-13-6-7-14(17)20-13/h6-7,18H,3-5,8-12H2,1-2H3
InChIKeyRKXDQTJAEBSMHW-UHFFFAOYSA-N
XLogP4.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane (CID 64877632) is 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane is CC1(C)CNC2(CCCCC2)CN1Cc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane?
The InChIKey is RKXDQTJAEBSMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2S/c1-15(2)11-18-16(8-4-3-5-9-16)12-19(15)10-13-6-7-14(17)20-13/h6-7,18H,3-5,8-12H2,1-2H3.
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane?
4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane has a molecular weight of 357.36 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 64877632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).