1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane

C17H21BrN2S — CID 64871911

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane
SMILESCC1(c2ccccc2)CN(Cc2ccc(Br)s2)CCCN1
InChIInChI=1S/C17H21BrN2S/c1-17(14-6-3-2-4-7-14)13-20(11-5-10-19-17)12-15-8-9-16(18)21-15/h2-4,6-9,19H,5,10-13H2,1H3
InChIKeyYEQPGIRBUQROOR-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.22
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane

1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane (PubChem CID 64871911) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane
PubChem CID64871911
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane
SMILESCC1(c2ccccc2)CN(Cc2ccc(Br)s2)CCCN1
InChIInChI=1S/C17H21BrN2S/c1-17(14-6-3-2-4-7-14)13-20(11-5-10-19-17)12-15-8-9-16(18)21-15/h2-4,6-9,19H,5,10-13H2,1H3
InChIKeyYEQPGIRBUQROOR-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane (CID 64871911) is 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane is CC1(c2ccccc2)CN(Cc2ccc(Br)s2)CCCN1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane?
The InChIKey is YEQPGIRBUQROOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-17(14-6-3-2-4-7-14)13-20(11-5-10-19-17)12-15-8-9-16(18)21-15/h2-4,6-9,19H,5,10-13H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane?
1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane has a molecular weight of 365.34 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64871911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).