3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide

C12H17N3O2S — CID 115675704

IUPAC3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCNCc1ccc(C#N)s1
InChIInChI=1S/C12H17N3O2S/c1-17-7-6-15-12(16)4-5-14-9-11-3-2-10(8-13)18-11/h2-3,14H,4-7,9H2,1H3,(H,15,16)
InChIKeyWLFMIWOYOFNKAZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.86
Rot. Bonds8

About 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide

3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide (PubChem CID 115675704) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
PubChem CID115675704
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCNCc1ccc(C#N)s1
InChIInChI=1S/C12H17N3O2S/c1-17-7-6-15-12(16)4-5-14-9-11-3-2-10(8-13)18-11/h2-3,14H,4-7,9H2,1H3,(H,15,16)
InChIKeyWLFMIWOYOFNKAZ-UHFFFAOYSA-N
XLogP0.86
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-N-propan-2-ylpropanamide
CID 115675546
3-[(5-cyanothiophen-2-yl)methylamino]propanamide
CID 115919596
5-[(2-ethoxyethylamino)methyl]thiophene-2-carbonitrile
CID 115675598
3-[(4-ethylphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 112686525
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
CID 115675888
3-[(3,4-dimethylphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 112686545
5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675311
2-[(5-cyanothiophen-2-yl)methylamino]-3-methoxypropanamide
CID 115774710
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
CID 115978305
3-[(2-bromophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 112686507
N-(2-methoxyethyl)-3-(1H-pyrrol-3-ylmethylamino)propanamide
CID 115686119

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide (CID 115675704) is 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCNCc1ccc(C#N)s1.
What is the InChIKey of 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide?
The InChIKey is WLFMIWOYOFNKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-17-7-6-15-12(16)4-5-14-9-11-3-2-10(8-13)18-11/h2-3,14H,4-7,9H2,1H3,(H,15,16).
What are the key properties of 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide?
3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide has a molecular weight of 267.35 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 115675704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).