tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate

C17H26N2O3S — CID 129212044

IUPACtert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate
SMILESCCC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2cscc2C)C1
InChIInChI=1S/C17H26N2O3S/c1-6-15(20)18-7-8-19(16(21)22-17(3,4)5)14(9-18)13-11-23-10-12(13)2/h10-11,14H,6-9H2,1-5H3
InChIKeyYBIYVRJCWZWYNI-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate

tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate (PubChem CID 129212044) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate
PubChem CID129212044
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Nametert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate
SMILESCCC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2cscc2C)C1
InChIInChI=1S/C17H26N2O3S/c1-6-15(20)18-7-8-19(16(21)22-17(3,4)5)14(9-18)13-11-23-10-12(13)2/h10-11,14H,6-9H2,1-5H3
InChIKeyYBIYVRJCWZWYNI-UHFFFAOYSA-N
XLogP3.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate
CID 171497869
tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211811
tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211946
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
CID 167931452
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate
CID 168982301
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 66711723
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate (CID 129212044) is tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate is CCC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2cscc2C)C1.
What is the InChIKey of tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate?
The InChIKey is YBIYVRJCWZWYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-6-15(20)18-7-8-19(16(21)22-17(3,4)5)14(9-18)13-11-23-10-12(13)2/h10-11,14H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate?
tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate is sourced from PubChem (CID 129212044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).