tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate

C23H34ClN3O4S2 — CID 155553288

IUPACtert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2Cl)CC1
InChIInChI=1S/C23H34ClN3O4S2/c1-23(2,3)31-22(29)27-14-10-18(11-15-27)33-21(32)26-13-7-6-12-25-20(28)30-16-17-8-4-5-9-19(17)24/h4-5,8-9,18H,6-7,10-16H2,1-3H3,(H,25,28)(H,26,32)
InChIKeyOBOWTDCAFDCCSF-UHFFFAOYSA-N
MW516.13 g/mol
LogP5.35
Rot. Bonds8

About tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate (PubChem CID 155553288) has the molecular formula C23H34ClN3O4S2 and a molecular weight of 516.13 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate
PubChem CID155553288
Molecular FormulaC23H34ClN3O4S2
Molecular Weight516.13 g/mol
Exact Mass515.17
IUPAC Nametert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2Cl)CC1
InChIInChI=1S/C23H34ClN3O4S2/c1-23(2,3)31-22(29)27-14-10-18(11-15-27)33-21(32)26-13-7-6-12-25-20(28)30-16-17-8-4-5-9-19(17)24/h4-5,8-9,18H,6-7,10-16H2,1-3H3,(H,25,28)(H,26,32)
InChIKeyOBOWTDCAFDCCSF-UHFFFAOYSA-N
XLogP5.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.13
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate (CID 155553288) is tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate?
The InChIKey is OBOWTDCAFDCCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3O4S2/c1-23(2,3)31-22(29)27-14-10-18(11-15-27)33-21(32)26-13-7-6-12-25-20(28)30-16-17-8-4-5-9-19(17)24/h4-5,8-9,18H,6-7,10-16H2,1-3H3,(H,25,28)(H,26,32).
What are the key properties of tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate has a molecular weight of 516.13 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-chlorophenyl)methoxycarbonylamino]butylcarbamothioylsulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 155553288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).