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

C15H25N3OS — CID 61164699

IUPAC(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H25N3OS/c1-12(2)14(16)15(19)18-7-4-6-17(8-9-18)11-13-5-3-10-20-13/h3,5,10,12,14H,4,6-9,11,16H2,1-2H3/t14-/m0/s1
InChIKeyHCPUGSPTOLIMDG-AWEZNQCLSA-N
MW295.45 g/mol
LogP1.77
Rot. Bonds4

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

(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 61164699) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID61164699
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H25N3OS/c1-12(2)14(16)15(19)18-7-4-6-17(8-9-18)11-13-5-3-10-20-13/h3,5,10,12,14H,4,6-9,11,16H2,1-2H3/t14-/m0/s1
InChIKeyHCPUGSPTOLIMDG-AWEZNQCLSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-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-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
3-amino-2-methyl-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834099
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
2-amino-2-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 119834072
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834080
4-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 81075541
N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
CID 43045241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (CID 61164699) is (2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is HCPUGSPTOLIMDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-12(2)14(16)15(19)18-7-4-6-17(8-9-18)11-13-5-3-10-20-13/h3,5,10,12,14H,4,6-9,11,16H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
(2S)-2-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 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 61164699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).