benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate

C26H33N5O4S2 — CID 57391019

IUPACbenzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)CC1
InChIInChI=1S/C26H33N5O4S2/c32-26(35-19-21-9-3-1-4-10-21)31-17-12-22(13-18-31)37(33,34)29-16-7-2-6-15-28-25-30-24(20-36-25)23-11-5-8-14-27-23/h1,3-5,8-11,14,20,22,29H,2,6-7,12-13,15-19H2,(H,28,30)
InChIKeyHIQCKBVCWDCFNW-UHFFFAOYSA-N
MW543.72 g/mol
LogP4.51
Rot. Bonds12

About benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate

benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate (PubChem CID 57391019) has the molecular formula C26H33N5O4S2 and a molecular weight of 543.72 g/mol. Its IUPAC name is benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate
PubChem CID57391019
Molecular FormulaC26H33N5O4S2
Molecular Weight543.72 g/mol
Exact Mass543.20
IUPAC Namebenzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)CC1
InChIInChI=1S/C26H33N5O4S2/c32-26(35-19-21-9-3-1-4-10-21)31-17-12-22(13-18-31)37(33,34)29-16-7-2-6-15-28-25-30-24(20-36-25)23-11-5-8-14-27-23/h1,3-5,8-11,14,20,22,29H,2,6-7,12-13,15-19H2,(H,28,30)
InChIKeyHIQCKBVCWDCFNW-UHFFFAOYSA-N
XLogP4.51
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate (CID 57391019) is benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)CC1.
What is the InChIKey of benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate?
The InChIKey is HIQCKBVCWDCFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S2/c32-26(35-19-21-9-3-1-4-10-21)31-17-12-22(13-18-31)37(33,34)29-16-7-2-6-15-28-25-30-24(20-36-25)23-11-5-8-14-27-23/h1,3-5,8-11,14,20,22,29H,2,6-7,12-13,15-19H2,(H,28,30).
What are the key properties of benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate?
benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate has a molecular weight of 543.72 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 57391019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).