2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide

C12H16BrN3O2S — CID 56820960

IUPAC2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2cc(Br)cs2)CC1
InChIInChI=1S/C12H16BrN3O2S/c13-9-6-10(19-8-9)12(18)16-3-1-2-15(4-5-16)7-11(14)17/h6,8H,1-5,7H2,(H2,14,17)
InChIKeyACNMYWHPMVWJEY-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.14
Rot. Bonds3

About 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide

2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 56820960) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID56820960
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2cc(Br)cs2)CC1
InChIInChI=1S/C12H16BrN3O2S/c13-9-6-10(19-8-9)12(18)16-3-1-2-15(4-5-16)7-11(14)17/h6,8H,1-5,7H2,(H2,14,17)
InChIKeyACNMYWHPMVWJEY-UHFFFAOYSA-N
XLogP1.14
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 56820960) is 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(C(=O)c2cc(Br)cs2)CC1.
What is the InChIKey of 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is ACNMYWHPMVWJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c13-9-6-10(19-8-9)12(18)16-3-1-2-15(4-5-16)7-11(14)17/h6,8H,1-5,7H2,(H2,14,17).
What are the key properties of 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 346.25 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 56820960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).