tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate

C58H64Cl2N10O11S2 — CID 87884772

IUPACtert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1.CSc1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C29H32ClN5O6S.C29H32ClN5O5S/c1-29(2,3)41-28(38)35-14-11-19(12-15-35)40-23-16-20(42(4)39)8-9-21(23)26(36)33-22-6-5-13-31-25(22)27(37)34-24-10-7-18(30)17-32-24;1-29(2,3)40-28(38)35-14-11-19(12-15-35)39-23-16-20(41-4)8-9-21(23)26(36)33-22-6-5-13-31-25(22)27(37)34-24-10-7-18(30)17-32-24/h5-10,13,16-17,19H,11-12,14-15H2,1-4H3,(H,33,36)(H,32,34,37);5-10,13,16-17,19H,11-12,14-15H2,1-4H3,(H,33,36)(H,32,34,37)
InChIKeyXAOKEVKTKUTSIQ-UHFFFAOYSA-N
MW1212.25 g/mol
LogP11.29
Rot. Bonds14

About tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate (PubChem CID 87884772) has the molecular formula C58H64Cl2N10O11S2 and a molecular weight of 1212.25 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate
PubChem CID87884772
Molecular FormulaC58H64Cl2N10O11S2
Molecular Weight1212.25 g/mol
Exact Mass1210.36
IUPAC Nametert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1.CSc1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C29H32ClN5O6S.C29H32ClN5O5S/c1-29(2,3)41-28(38)35-14-11-19(12-15-35)40-23-16-20(42(4)39)8-9-21(23)26(36)33-22-6-5-13-31-25(22)27(37)34-24-10-7-18(30)17-32-24;1-29(2,3)40-28(38)35-14-11-19(12-15-35)39-23-16-20(41-4)8-9-21(23)26(36)33-22-6-5-13-31-25(22)27(37)34-24-10-7-18(30)17-32-24/h5-10,13,16-17,19H,11-12,14-15H2,1-4H3,(H,33,36)(H,32,34,37);5-10,13,16-17,19H,11-12,14-15H2,1-4H3,(H,33,36)(H,32,34,37)
InChIKeyXAOKEVKTKUTSIQ-UHFFFAOYSA-N
XLogP11.29
TPSA262.57 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.25
LogP ≤ 511.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-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-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate (CID 87884772) is tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate is CS(=O)c1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1.CSc1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate?
The InChIKey is XAOKEVKTKUTSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O6S.C29H32ClN5O5S/c1-29(2,3)41-28(38)35-14-11-19(12-15-35)40-23-16-20(42(4)39)8-9-21(23)26(36)33-22-6-5-13-31-25(22)27(37)34-24-10-7-18(30)17-32-24;1-29(2,3)40-28(38)35-14-11-19(12-15-35)39-23-16-20(41-4)8-9-21(23)26(36)33-22-6-5-13-31-25(22)27(37)34-24-10-7-18(30)17-32-24/h5-10,13,16-17,19H,11-12,14-15H2,1-4H3,(H,33,36)(H,32,34,37);5-10,13,16-17,19H,11-12,14-15H2,1-4H3,(H,33,36)(H,32,34,37).
What are the key properties of tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate has a molecular weight of 1212.25 g/mol, XLogP of 11.29, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfanylphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methylsulfinylphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 87884772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).