tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate

C21H32N4O3S — CID 10432291

IUPACtert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate
SMILESCCC(CC)C(=O)Nc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1C#N
InChIInChI=1S/C21H32N4O3S/c1-7-15(8-2)17(26)23-18-16(13-22)14(3)19(29-18)24-9-11-25(12-10-24)20(27)28-21(4,5)6/h15H,7-12H2,1-6H3,(H,23,26)
InChIKeyIDWZNGFMDPWDCC-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate (PubChem CID 10432291) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate
PubChem CID10432291
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Nametert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate
SMILESCCC(CC)C(=O)Nc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1C#N
InChIInChI=1S/C21H32N4O3S/c1-7-15(8-2)17(26)23-18-16(13-22)14(3)19(29-18)24-9-11-25(12-10-24)20(27)28-21(4,5)6/h15H,7-12H2,1-6H3,(H,23,26)
InChIKeyIDWZNGFMDPWDCC-UHFFFAOYSA-N
XLogP4.36
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylic acid
CID 67483366
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
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 68891032
(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide
CID 61254808
tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881761
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
CID 94920093
tert-butyl 3-(2-ethylbutanoylamino)pyrrolidine-1-carboxylate;ethane
CID 145162230
tert-butyl 4-[5-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate
CID 123305761
4-[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898309
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate (CID 10432291) is tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate is CCC(CC)C(=O)Nc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1C#N.
What is the InChIKey of tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate?
The InChIKey is IDWZNGFMDPWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-7-15(8-2)17(26)23-18-16(13-22)14(3)19(29-18)24-9-11-25(12-10-24)20(27)28-21(4,5)6/h15H,7-12H2,1-6H3,(H,23,26).
What are the key properties of tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-cyano-5-(2-ethylbutanoylamino)-3-methylthiophen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10432291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).