N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide

C17H19N3O2S — CID 8761244

IUPACN-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)CCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C17H19N3O2S/c1-20(12-13-3-5-15(22-2)6-4-13)9-7-16(21)19-17-14(11-18)8-10-23-17/h3-6,8,10H,7,9,12H2,1-2H3,(H,19,21)
InChIKeySHZTZOSTLOPNAO-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.09
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide

N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide (PubChem CID 8761244) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide
PubChem CID8761244
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)CCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C17H19N3O2S/c1-20(12-13-3-5-15(22-2)6-4-13)9-7-16(21)19-17-14(11-18)8-10-23-17/h3-6,8,10H,7,9,12H2,1-2H3,(H,19,21)
InChIKeySHZTZOSTLOPNAO-UHFFFAOYSA-N
XLogP3.09
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
CID 62013277
N-(3-cyanothiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907694
N-(3-cyanothiophen-2-yl)-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propanamide
CID 18094910
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987126
N-(3-cyanothiophen-2-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 9028916
N-(3-cyanothiophen-2-yl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 9221696
N-(3-cyanothiophen-2-yl)-3-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 18088734
ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011639
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731199
N-(3-cyanothiophen-2-yl)-3-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18088808
N-(3-cyanothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 16911918
3-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103829256

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide (CID 8761244) is N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide is COc1ccc(CN(C)CCC(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide?
The InChIKey is SHZTZOSTLOPNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-20(12-13-3-5-15(22-2)6-4-13)9-7-16(21)19-17-14(11-18)8-10-23-17/h3-6,8,10H,7,9,12H2,1-2H3,(H,19,21).
What are the key properties of N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide?
N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide has a molecular weight of 329.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 8761244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).