tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate

C20H27N3O3S — CID 96529115

IUPACtert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate
SMILESCCSCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)cc1
InChIInChI=1S/C20H27N3O3S/c1-5-27-14-15-6-8-16(9-7-15)18(24)23-11-10-22(13-17(23)12-21)19(25)26-20(2,3)4/h6-9,17H,5,10-11,13-14H2,1-4H3/t17-/m1/s1
InChIKeyYAKANWVKTIJIJO-QGZVFWFLSA-N
MW389.52 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate

tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate (PubChem CID 96529115) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate
PubChem CID96529115
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nametert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate
SMILESCCSCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)cc1
InChIInChI=1S/C20H27N3O3S/c1-5-27-14-15-6-8-16(9-7-15)18(24)23-11-10-22(13-17(23)12-21)19(25)26-20(2,3)4/h6-9,17H,5,10-11,13-14H2,1-4H3/t17-/m1/s1
InChIKeyYAKANWVKTIJIJO-QGZVFWFLSA-N
XLogP3.52
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
CID 96529116
tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
CID 71302834
tert-butyl (3S)-3-cyano-4-[2-(3-cyclopentylpropanoylamino)acetyl]piperazine-1-carboxylate
CID 96529122
tert-butyl (3S)-3-cyano-4-[2-[(1S,3R)-3-methylcyclohexyl]acetyl]piperazine-1-carboxylate
CID 124866204
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71631880
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate (CID 96529115) is tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate is CCSCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)cc1.
What is the InChIKey of tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is YAKANWVKTIJIJO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-5-27-14-15-6-8-16(9-7-15)18(24)23-11-10-22(13-17(23)12-21)19(25)26-20(2,3)4/h6-9,17H,5,10-11,13-14H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-cyano-4-[4-(ethylsulfanylmethyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 96529115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).