3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide

C12H17N3OS — CID 115675546

IUPAC3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1ccc(C#N)s1
InChIInChI=1S/C12H17N3OS/c1-9(2)15-12(16)5-6-14-8-11-4-3-10(7-13)17-11/h3-4,9,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyIAIULOQQRAFKME-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.62
Rot. Bonds6

About 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide

3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 115675546) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
PubChem CID115675546
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1ccc(C#N)s1
InChIInChI=1S/C12H17N3OS/c1-9(2)15-12(16)5-6-14-8-11-4-3-10(7-13)17-11/h3-4,9,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyIAIULOQQRAFKME-UHFFFAOYSA-N
XLogP1.62
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-cyanothiophen-2-yl)methylamino]propanamide
CID 115919596
3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115675704
5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
CID 115675888
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-N-propan-2-ylpropanamide
CID 60777585
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]thiophene-2-carbonitrile
CID 115675572
5-[(2-ethylsulfinylethylamino)methyl]thiophene-2-carbonitrile
CID 115675853
3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 60762193
3-(furan-2-ylmethylamino)-N-propan-2-ylpropanamide
CID 60765510
tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
CID 115978305
2-[(5-cyanothiophen-2-yl)methylamino]-N-ethylpropanamide
CID 115675429

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide (CID 115675546) is 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNCc1ccc(C#N)s1.
What is the InChIKey of 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is IAIULOQQRAFKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9(2)15-12(16)5-6-14-8-11-4-3-10(7-13)17-11/h3-4,9,14H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide?
3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 251.35 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 115675546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).