2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide

C12H15Cl2N3O2S — CID 47078408

IUPAC2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C12H15Cl2N3O2S/c13-9-6-8(11(14)20-9)12(19)17-3-1-2-16(4-5-17)7-10(15)18/h6H,1-5,7H2,(H2,15,18)
InChIKeyMFRYNLRLDKWMQT-UHFFFAOYSA-N
MW336.24 g/mol
LogP1.69
Rot. Bonds3

About 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide

2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 47078408) has the molecular formula C12H15Cl2N3O2S and a molecular weight of 336.24 g/mol. Its IUPAC name is 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID47078408
Molecular FormulaC12H15Cl2N3O2S
Molecular Weight336.24 g/mol
Exact Mass335.03
IUPAC Name2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C12H15Cl2N3O2S/c13-9-6-8(11(14)20-9)12(19)17-3-1-2-16(4-5-17)7-10(15)18/h6H,1-5,7H2,(H2,15,18)
InChIKeyMFRYNLRLDKWMQT-UHFFFAOYSA-N
XLogP1.69
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2,5-dichlorothiophene-3-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-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 47078408) is 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(C(=O)c2cc(Cl)sc2Cl)CC1.
What is the InChIKey of 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is MFRYNLRLDKWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2S/c13-9-6-8(11(14)20-9)12(19)17-3-1-2-16(4-5-17)7-10(15)18/h6H,1-5,7H2,(H2,15,18).
What are the key properties of 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 336.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 47078408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).