(5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

C13H19BrN2O2S — CID 51082476

IUPAC(5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-18-8-7-15-3-2-4-16(6-5-15)13(17)11-9-12(14)19-10-11/h9-10H,2-8H2,1H3
InChIKeyXKRASDHNBMNHPA-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.30
Rot. Bonds4

About (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

(5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 51082476) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID51082476
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name(5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-18-8-7-15-3-2-4-16(6-5-15)13(17)11-9-12(14)19-10-11/h9-10H,2-8H2,1H3
InChIKeyXKRASDHNBMNHPA-UHFFFAOYSA-N
XLogP2.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (CID 51082476) is (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is COCCN1CCCN(C(=O)c2csc(Br)c2)CC1.
What is the InChIKey of (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XKRASDHNBMNHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-18-8-7-15-3-2-4-16(6-5-15)13(17)11-9-12(14)19-10-11/h9-10H,2-8H2,1H3.
What are the key properties of (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
(5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 347.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 51082476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).