4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide

C16H17N3OS — CID 79612284

IUPAC4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NCc2cc(C#N)cs2)c(C)c1
InChIInChI=1S/C16H17N3OS/c1-3-18-16(20)13-4-5-15(11(2)6-13)19-9-14-7-12(8-17)10-21-14/h4-7,10,19H,3,9H2,1-2H3,(H,18,20)
InChIKeyXCUVMDHQXHHAMR-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.29
Rot. Bonds5

About 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide

4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide (PubChem CID 79612284) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide.

Molecular Properties

Compound Name4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide
PubChem CID79612284
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NCc2cc(C#N)cs2)c(C)c1
InChIInChI=1S/C16H17N3OS/c1-3-18-16(20)13-4-5-15(11(2)6-13)19-9-14-7-12(8-17)10-21-14/h4-7,10,19H,3,9H2,1-2H3,(H,18,20)
InChIKeyXCUVMDHQXHHAMR-UHFFFAOYSA-N
XLogP3.29
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-4-methylbenzamide
CID 79611702
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761
ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79613906
4-[(3-aminothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide
CID 66385780
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
CID 107803270
5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile
CID 79614375
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
CID 79613516
5-[(5-cyano-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79613618
5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613505

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide?
The IUPAC name of 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide (CID 79612284) is 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide.
What is the SMILES notation for 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide?
The canonical SMILES for 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide is CCNC(=O)c1ccc(NCc2cc(C#N)cs2)c(C)c1.
What is the InChIKey of 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide?
The InChIKey is XCUVMDHQXHHAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-3-18-16(20)13-4-5-15(11(2)6-13)19-9-14-7-12(8-17)10-21-14/h4-7,10,19H,3,9H2,1-2H3,(H,18,20).
What are the key properties of 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide?
4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide has a molecular weight of 299.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 79612284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).