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

C16H19BrN2S — CID 64857076

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane
SMILESBrc1ccc(CN2CCCNC(c3ccccc3)C2)s1
InChIInChI=1S/C16H19BrN2S/c17-16-8-7-14(20-16)11-19-10-4-9-18-15(12-19)13-5-2-1-3-6-13/h1-3,5-8,15,18H,4,9-12H2
InChIKeyPWZHQHSMABFVDD-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.05
Rot. Bonds3

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

1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane (PubChem CID 64857076) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane
PubChem CID64857076
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane
SMILESBrc1ccc(CN2CCCNC(c3ccccc3)C2)s1
InChIInChI=1S/C16H19BrN2S/c17-16-8-7-14(20-16)11-19-10-4-9-18-15(12-19)13-5-2-1-3-6-13/h1-3,5-8,15,18H,4,9-12H2
InChIKeyPWZHQHSMABFVDD-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.05
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-phenyl-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane (CID 64857076) is 1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane is Brc1ccc(CN2CCCNC(c3ccccc3)C2)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane?
The InChIKey is PWZHQHSMABFVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c17-16-8-7-14(20-16)11-19-10-4-9-18-15(12-19)13-5-2-1-3-6-13/h1-3,5-8,15,18H,4,9-12H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane?
1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane has a molecular weight of 351.31 g/mol, XLogP of 4.05, 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-phenyl-1,4-diazepane is sourced from PubChem (CID 64857076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).