1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one

C13H21N3OS — CID 103524875

IUPAC1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(N2CCCNCC2)cc1N
InChIInChI=1S/C13H21N3OS/c1-9(2)12(17)13-10(14)8-11(18-13)16-6-3-4-15-5-7-16/h8-9,15H,3-7,14H2,1-2H3
InChIKeyVKVSRYYPQIOSMV-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.97
Rot. Bonds3

About 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103524875) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one
PubChem CID103524875
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(N2CCCNCC2)cc1N
InChIInChI=1S/C13H21N3OS/c1-9(2)12(17)13-10(14)8-11(18-13)16-6-3-4-15-5-7-16/h8-9,15H,3-7,14H2,1-2H3
InChIKeyVKVSRYYPQIOSMV-UHFFFAOYSA-N
XLogP1.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one
CID 103420625
3-amino-5-(1,4-diazepan-1-yl)-N-ethylthiophene-2-carboxamide
CID 103524899
1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)thiophen-2-yl]-2-methylpropan-1-one
CID 103418556
1-(3-amino-5-piperidin-1-ylthiophen-2-yl)ethanone
CID 103419795
1-[3-amino-5-(4-methylpiperazin-1-yl)thiophen-2-yl]ethanone
CID 103419290
3-amino-5-(4-methylpiperazin-1-yl)thiophene-2-carboxamide
CID 103419327
1-[3-amino-5-(methylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103424271
3-amino-N-cyclopropyl-5-(4-methylazepan-1-yl)thiophene-2-carboxamide
CID 103422093
1-[3-amino-5-(2-piperidin-1-ylethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103508604
methyl 3-amino-5-(4-methoxypiperidin-1-yl)thiophene-2-carboxylate
CID 103508852
3-amino-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide
CID 103419126
3-amino-N-ethyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421831

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one (CID 103524875) is 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one is CC(C)C(=O)c1sc(N2CCCNCC2)cc1N.
What is the InChIKey of 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is VKVSRYYPQIOSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9(2)12(17)13-10(14)8-11(18-13)16-6-3-4-15-5-7-16/h8-9,15H,3-7,14H2,1-2H3.
What are the key properties of 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 267.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103524875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).