3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

C15H25N3OS — CID 64683895

IUPAC3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(N)CC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H25N3OS/c1-15(2,16)11-14(19)18-7-4-6-17(8-9-18)12-13-5-3-10-20-13/h3,5,10H,4,6-9,11-12,16H2,1-2H3
InChIKeyBQOQZMYLMCJNPA-UHFFFAOYSA-N
MW295.45 g/mol
LogP1.91
Rot. Bonds4

About 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 64683895) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID64683895
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(N)CC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H25N3OS/c1-15(2,16)11-14(19)18-7-4-6-17(8-9-18)12-13-5-3-10-20-13/h3,5,10H,4,6-9,11-12,16H2,1-2H3
InChIKeyBQOQZMYLMCJNPA-UHFFFAOYSA-N
XLogP1.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 79473499
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 78808495
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
3-amino-2,2-dimethyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834100
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60945653
4-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 81075541

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (CID 64683895) is 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)(N)CC(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is BQOQZMYLMCJNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-15(2,16)11-14(19)18-7-4-6-17(8-9-18)12-13-5-3-10-20-13/h3,5,10H,4,6-9,11-12,16H2,1-2H3.
What are the key properties of 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 295.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 64683895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).