4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid

C17H24N4O3S — CID 67483366

IUPAC4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid
SMILESCCC(CC)C(=O)Nc1sc(N2CCN(C(=O)O)CC2)c(C)c1C#N
InChIInChI=1S/C17H24N4O3S/c1-4-12(5-2)14(22)19-15-13(10-18)11(3)16(25-15)20-6-8-21(9-7-20)17(23)24/h12H,4-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyWLGVCYBQGVHZFY-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.10
Rot. Bonds5

About 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid

4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid (PubChem CID 67483366) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid
PubChem CID67483366
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid
SMILESCCC(CC)C(=O)Nc1sc(N2CCN(C(=O)O)CC2)c(C)c1C#N
InChIInChI=1S/C17H24N4O3S/c1-4-12(5-2)14(22)19-15-13(10-18)11(3)16(25-15)20-6-8-21(9-7-20)17(23)24/h12H,4-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyWLGVCYBQGVHZFY-UHFFFAOYSA-N
XLogP3.10
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate
CID 10432291
4-cyano-5-(2-ethylbutanoylamino)-N,N,3-trimethylthiophene-2-carboxamide
CID 10402972
N-(3-cyano-4,6-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-ethylbutanamide
CID 10039886
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 64894203
N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]propanamide
CID 655573
(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide
CID 61254808
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 65229188
4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496468
(2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide
CID 112735307
(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
CID 42352885
N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
CID 58962825

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid (CID 67483366) is 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid is CCC(CC)C(=O)Nc1sc(N2CCN(C(=O)O)CC2)c(C)c1C#N.
What is the InChIKey of 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid?
The InChIKey is WLGVCYBQGVHZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-4-12(5-2)14(22)19-15-13(10-18)11(3)16(25-15)20-6-8-21(9-7-20)17(23)24/h12H,4-9H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid?
4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67483366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).