1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one

C15H25N3O2S — CID 103524860

IUPAC1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCCNCC2)c(OC(C)C)c1N
InChIInChI=1S/C15H25N3O2S/c1-4-11(19)14-12(16)13(20-10(2)3)15(21-14)18-8-5-6-17-7-9-18/h10,17H,4-9,16H2,1-3H3
InChIKeyYBLINAHPMCPWCE-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.51
Rot. Bonds5

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

1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one (PubChem CID 103524860) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one
PubChem CID103524860
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCCNCC2)c(OC(C)C)c1N
InChIInChI=1S/C15H25N3O2S/c1-4-11(19)14-12(16)13(20-10(2)3)15(21-14)18-8-5-6-17-7-9-18/h10,17H,4-9,16H2,1-3H3
InChIKeyYBLINAHPMCPWCE-UHFFFAOYSA-N
XLogP2.51
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one with MolForge

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Related Compounds

4-amino-2-(1,4-diazepan-1-yl)-N-methyl-5-propanoylthiophene-3-carboxamide
CID 103524842
(3-amino-4-propan-2-yloxy-5-pyrrolidin-1-ylthiophen-2-yl)-cyclopropylmethanone
CID 103418958
3-amino-N-methyl-5-piperidin-1-yl-4-propan-2-yloxythiophene-2-carboxamide
CID 103419914
1-[3-amino-4-methoxy-5-(4-methyl-1,4-diazepan-1-yl)thiophen-2-yl]propan-1-one
CID 103420620
methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate
CID 103418052
1-[3-amino-5-(3,3-dimethylpiperidin-1-yl)-4-propan-2-yloxythiophen-2-yl]ethanone
CID 103422514
methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
CID 103524882
1-[3-amino-5-(4-ethylpiperidin-1-yl)-4-methoxythiophen-2-yl]propan-1-one
CID 103418027
[3-amino-4-cyclopropyl-5-(1,4-diazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone
CID 103524852
3-amino-N-methyl-5-(3-methylpiperidin-1-yl)-4-propan-2-yloxythiophene-2-carboxamide
CID 103419553
1-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-propan-2-yloxythiophen-2-yl]ethanone
CID 103505900
1-(3-amino-4-methoxy-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one
CID 103419843

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one (CID 103524860) is 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one is CCC(=O)c1sc(N2CCCNCC2)c(OC(C)C)c1N.
What is the InChIKey of 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one?
The InChIKey is YBLINAHPMCPWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-4-11(19)14-12(16)13(20-10(2)3)15(21-14)18-8-5-6-17-7-9-18/h10,17H,4-9,16H2,1-3H3.
What are the key properties of 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one?
1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one has a molecular weight of 311.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one is sourced from PubChem (CID 103524860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).