2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide

C11H16BrN3OS — CID 112739748

IUPAC2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide
SMILESNC(=O)C(c1csc(Br)c1)N1CCCNCC1
InChIInChI=1S/C11H16BrN3OS/c12-9-6-8(7-17-9)10(11(13)16)15-4-1-2-14-3-5-15/h6-7,10,14H,1-5H2,(H2,13,16)
InChIKeyAKODMBBTJSCGAA-UHFFFAOYSA-N
MW318.24 g/mol
LogP1.33
Rot. Bonds3

About 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide

2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide (PubChem CID 112739748) has the molecular formula C11H16BrN3OS and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound Name2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide
PubChem CID112739748
Molecular FormulaC11H16BrN3OS
Molecular Weight318.24 g/mol
Exact Mass317.02
IUPAC Name2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide
SMILESNC(=O)C(c1csc(Br)c1)N1CCCNCC1
InChIInChI=1S/C11H16BrN3OS/c12-9-6-8(7-17-9)10(11(13)16)15-4-1-2-14-3-5-15/h6-7,10,14H,1-5H2,(H2,13,16)
InChIKeyAKODMBBTJSCGAA-UHFFFAOYSA-N
XLogP1.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 61006005
2-(1,4-diazepan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 54892267
(2R)-2-phenyl-2-piperazin-1-ylacetamide
CID 28805503
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 65026244
2-(3,4-dihydroxyphenyl)-2-piperazin-1-ylacetamide
CID 54892096
2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
2-(3,5-dimethoxyphenyl)-2-piperazin-1-ylacetamide
CID 60995776
2-(1,4-diazepan-1-yl)-2-(5-iodo-1,3-thiazol-2-yl)acetamide
CID 112755465
ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60992975
2-(4-methoxyphenyl)-2-piperazin-1-ylacetamide
CID 54891952
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(1,4-diazepan-1-yl)-2-(2,3-difluorophenyl)acetamide
CID 63668089

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide?
The IUPAC name of 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide (CID 112739748) is 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide?
The canonical SMILES for 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide is NC(=O)C(c1csc(Br)c1)N1CCCNCC1.
What is the InChIKey of 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide?
The InChIKey is AKODMBBTJSCGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3OS/c12-9-6-8(7-17-9)10(11(13)16)15-4-1-2-14-3-5-15/h6-7,10,14H,1-5H2,(H2,13,16).
What are the key properties of 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide?
2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide has a molecular weight of 318.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 112739748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).