4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one

C12H19N3OS — CID 65361566

IUPAC4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one
SMILESCc1ccsc1C(CN)N1CCCNC(=O)C1
InChIInChI=1S/C12H19N3OS/c1-9-3-6-17-12(9)10(7-13)15-5-2-4-14-11(16)8-15/h3,6,10H,2,4-5,7-8,13H2,1H3,(H,14,16)
InChIKeyDDAULOBETXYQMI-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.88
Rot. Bonds3

About 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one

4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one (PubChem CID 65361566) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one
PubChem CID65361566
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one
SMILESCc1ccsc1C(CN)N1CCCNC(=O)C1
InChIInChI=1S/C12H19N3OS/c1-9-3-6-17-12(9)10(7-13)15-5-2-4-14-11(16)8-15/h3,6,10H,2,4-5,7-8,13H2,1H3,(H,14,16)
InChIKeyDDAULOBETXYQMI-UHFFFAOYSA-N
XLogP0.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxy-3-methylpiperidin-1-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 107390770
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 113335529
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 114462344
2-(4-cyclopropylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 61440431
2-(3-methylthiophen-2-yl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine
CID 63171808
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 63189538
1-[2-amino-1-(3-methylthiophen-2-yl)ethyl]pyrrolidin-3-ol
CID 62942981
1-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-N-methylpiperidine-3-carboxamide
CID 103194728
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 79941110
4-(1-amino-3,3-dimethylbutan-2-yl)-1,4-diazepan-2-one
CID 65361617
2-(2,2-dimethylpyrrolidin-1-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 63216264
4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione
CID 66085243

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one (CID 65361566) is 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one is Cc1ccsc1C(CN)N1CCCNC(=O)C1.
What is the InChIKey of 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one?
The InChIKey is DDAULOBETXYQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-3-6-17-12(9)10(7-13)15-5-2-4-14-11(16)8-15/h3,6,10H,2,4-5,7-8,13H2,1H3,(H,14,16).
What are the key properties of 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one?
4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one has a molecular weight of 253.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(3-methylthiophen-2-yl)ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).