tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate

C16H21ClN2O3S — CID 57007246

IUPACtert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cccc(Cl)c2)CC1CS
InChIInChI=1S/C16H21ClN2O3S/c1-16(2,3)22-15(21)19-9-14(20)18(8-13(19)10-23)12-6-4-5-11(17)7-12/h4-7,13,23H,8-10H2,1-3H3
InChIKeySVAQVWDCRBDWHQ-UHFFFAOYSA-N
MW356.88 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate

tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate (PubChem CID 57007246) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
PubChem CID57007246
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Nametert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cccc(Cl)c2)CC1CS
InChIInChI=1S/C16H21ClN2O3S/c1-16(2,3)22-15(21)19-9-14(20)18(8-13(19)10-23)12-6-4-5-11(17)7-12/h4-7,13,23H,8-10H2,1-3H3
InChIKeySVAQVWDCRBDWHQ-UHFFFAOYSA-N
XLogP3.22
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate (CID 57007246) is tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(c2cccc(Cl)c2)CC1CS.
What is the InChIKey of tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate?
The InChIKey is SVAQVWDCRBDWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-16(2,3)22-15(21)19-9-14(20)18(8-13(19)10-23)12-6-4-5-11(17)7-12/h4-7,13,23H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate?
tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate has a molecular weight of 356.88 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 57007246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).