tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate

C19H27N3O3S2 — CID 178035800

IUPACtert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CN3C(=O)CSC3S)cc2)CC1
InChIInChI=1S/C19H27N3O3S2/c1-19(2,3)25-17(24)21-10-8-20(9-11-21)15-6-4-14(5-7-15)12-22-16(23)13-27-18(22)26/h4-7,18,26H,8-13H2,1-3H3
InChIKeyACXLPDZGEQFODP-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate (PubChem CID 178035800) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate
PubChem CID178035800
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Nametert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CN3C(=O)CSC3S)cc2)CC1
InChIInChI=1S/C19H27N3O3S2/c1-19(2,3)25-17(24)21-10-8-20(9-11-21)15-6-4-14(5-7-15)12-22-16(23)13-27-18(22)26/h4-7,18,26H,8-13H2,1-3H3
InChIKeyACXLPDZGEQFODP-UHFFFAOYSA-N
XLogP3.03
TPSA53.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 178035777
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tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
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tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
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tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
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tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
tert-butyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 22179854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate (CID 178035800) is tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CN3C(=O)CSC3S)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is ACXLPDZGEQFODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-19(2,3)25-17(24)21-10-8-20(9-11-21)15-6-4-14(5-7-15)12-22-16(23)13-27-18(22)26/h4-7,18,26H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 409.58 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 178035800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).