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

C14H23N3OS — CID 103420625

IUPAC1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(N2CCCN(C)CC2)cc1N
InChIInChI=1S/C14H23N3OS/c1-10(2)13(18)14-11(15)9-12(19-14)17-6-4-5-16(3)7-8-17/h9-10H,4-8,15H2,1-3H3
InChIKeyAMMVFPFLWACEEI-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.31
Rot. Bonds3

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

1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103420625) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one
PubChem CID103420625
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(N2CCCN(C)CC2)cc1N
InChIInChI=1S/C14H23N3OS/c1-10(2)13(18)14-11(15)9-12(19-14)17-6-4-5-16(3)7-8-17/h9-10H,4-8,15H2,1-3H3
InChIKeyAMMVFPFLWACEEI-UHFFFAOYSA-N
XLogP2.31
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one (CID 103420625) is 1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one is CC(C)C(=O)c1sc(N2CCCN(C)CC2)cc1N.
What is the InChIKey of 1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is AMMVFPFLWACEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-10(2)13(18)14-11(15)9-12(19-14)17-6-4-5-16(3)7-8-17/h9-10H,4-8,15H2,1-3H3.
What are the key properties of 1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 281.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103420625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).