tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate

C22H26ClN3O3S4 — CID 143162894

IUPACtert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(S)c(S)c(S)c(S)c2NC(=O)c2ccnc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN3O3S4/c1-22(2,3)29-21(28)26-8-5-11(6-9-26)14-15(17(31)19(33)18(32)16(14)30)25-20(27)12-4-7-24-13(23)10-12/h4,7,10-11,30-33H,5-6,8-9H2,1-3H3,(H,25,27)
InChIKeyPCIPGDILTSRDJH-UHFFFAOYSA-N
MW544.19 g/mol
LogP6.26
Rot. Bonds3

About tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate (PubChem CID 143162894) has the molecular formula C22H26ClN3O3S4 and a molecular weight of 544.19 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate
PubChem CID143162894
Molecular FormulaC22H26ClN3O3S4
Molecular Weight544.19 g/mol
Exact Mass543.05
IUPAC Nametert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(S)c(S)c(S)c(S)c2NC(=O)c2ccnc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN3O3S4/c1-22(2,3)29-21(28)26-8-5-11(6-9-26)14-15(17(31)19(33)18(32)16(14)30)25-20(27)12-4-7-24-13(23)10-12/h4,7,10-11,30-33H,5-6,8-9H2,1-3H3,(H,25,27)
InChIKeyPCIPGDILTSRDJH-UHFFFAOYSA-N
XLogP6.26
TPSA71.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.19
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide
CID 143162909
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate
CID 90408676
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate (CID 143162894) is tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(S)c(S)c(S)c(S)c2NC(=O)c2ccnc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate?
The InChIKey is PCIPGDILTSRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S4/c1-22(2,3)29-21(28)26-8-5-11(6-9-26)14-15(17(31)19(33)18(32)16(14)30)25-20(27)12-4-7-24-13(23)10-12/h4,7,10-11,30-33H,5-6,8-9H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate has a molecular weight of 544.19 g/mol, XLogP of 6.26, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-chloropyridine-4-carbonyl)amino]-3,4,5,6-tetrakis(sulfanyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 143162894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).