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

C20H29N3O3S2 — CID 178035777

IUPACtert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CN3C(=O)CSC3S)cc2)CC1
InChIInChI=1S/C20H29N3O3S2/c1-20(2,3)26-18(25)22-10-8-21(9-11-22)12-15-4-6-16(7-5-15)13-23-17(24)14-28-19(23)27/h4-7,19,27H,8-14H2,1-3H3
InChIKeyNAJMPXKRWKWCAS-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.03
Rot. Bonds4

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

tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 178035777) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID178035777
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC Nametert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CN3C(=O)CSC3S)cc2)CC1
InChIInChI=1S/C20H29N3O3S2/c1-20(2,3)26-18(25)22-10-8-21(9-11-22)12-15-4-6-16(7-5-15)13-23-17(24)14-28-19(23)27/h4-7,19,27H,8-14H2,1-3H3
InChIKeyNAJMPXKRWKWCAS-UHFFFAOYSA-N
XLogP3.03
TPSA53.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]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]piperazine-1-carboxylate
CID 178035800
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate (CID 178035777) is tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(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]methyl]piperazine-1-carboxylate?
The InChIKey is NAJMPXKRWKWCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-20(2,3)26-18(25)22-10-8-21(9-11-22)12-15-4-6-16(7-5-15)13-23-17(24)14-28-19(23)27/h4-7,19,27H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 423.60 g/mol, XLogP of 3.03, 4 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]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 178035777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).