(5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C11H15BrN2OS — CID 6465696

IUPAC(5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2OS/c1-13-5-2-6-14(8-7-13)11(15)9-3-4-10(12)16-9/h3-4H,2,5-8H2,1H3
InChIKeyNMROGWZUDFZKEJ-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.29
Rot. Bonds1

About (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 6465696) has the molecular formula C11H15BrN2OS and a molecular weight of 303.22 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID6465696
Molecular FormulaC11H15BrN2OS
Molecular Weight303.22 g/mol
Exact Mass302.01
IUPAC Name(5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2OS/c1-13-5-2-6-14(8-7-13)11(15)9-3-4-10(12)16-9/h3-4H,2,5-8H2,1H3
InChIKeyNMROGWZUDFZKEJ-UHFFFAOYSA-N
XLogP2.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 6465696) is (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NMROGWZUDFZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-13-5-2-6-14(8-7-13)11(15)9-3-4-10(12)16-9/h3-4H,2,5-8H2,1H3.
What are the key properties of (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 303.22 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 6465696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).