1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one

C16H25N3OS — CID 103508261

IUPAC1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC2CC3CCCC(C2)N3C)cc1N
InChIInChI=1S/C16H25N3OS/c1-3-14(20)16-13(17)9-15(21-16)18-10-7-11-5-4-6-12(8-10)19(11)2/h9-12,18H,3-8,17H2,1-2H3
InChIKeyDFKSCMSQRAVZCY-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.35
Rot. Bonds4

About 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one

1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one (PubChem CID 103508261) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one
PubChem CID103508261
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC2CC3CCCC(C2)N3C)cc1N
InChIInChI=1S/C16H25N3OS/c1-3-14(20)16-13(17)9-15(21-16)18-10-7-11-5-4-6-12(8-10)19(11)2/h9-12,18H,3-8,17H2,1-2H3
InChIKeyDFKSCMSQRAVZCY-UHFFFAOYSA-N
XLogP3.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-amino-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423162
3-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiophene-2-carboxamide
CID 65472913
ethyl 3-amino-5-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
CID 103426599
[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
1-[3-amino-5-[(4-methylcyclohexyl)amino]thiophen-2-yl]ethanone
CID 103426543
2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 53302987
4-methyl-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine
CID 65472351
1-[3-amino-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]propan-1-one
CID 103507976
methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 65470334
3-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,3-diamine
CID 65471399
2-amino-4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 79706556
4-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclohexane-1-carboxamide
CID 65472567

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one (CID 103508261) is 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NC2CC3CCCC(C2)N3C)cc1N.
What is the InChIKey of 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one?
The InChIKey is DFKSCMSQRAVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-3-14(20)16-13(17)9-15(21-16)18-10-7-11-5-4-6-12(8-10)19(11)2/h9-12,18H,3-8,17H2,1-2H3.
What are the key properties of 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one?
1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one has a molecular weight of 307.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103508261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).