tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

C56H86N10O9S4 — CID 160735759

IUPACtert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CN2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)CC1.CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIInChI=1S/C28H43N5O4S2.C17H24N4O2S2.C11H19NO3/c1-27(2,3)21-15-29-22(36-21)18-38-23-16-30-25(39-23)31-24(34)20-9-11-32(12-10-20)17-19-7-13-33(14-8-19)26(35)37-28(4,5)6;1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h15-16,19-20H,7-14,17-18H2,1-6H3,(H,30,31,34);8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22);8-9H,4-7H2,1-3H3
InChIKeyRUXSTYXAXRQMJW-UHFFFAOYSA-N
MW1171.63 g/mol
LogP11.51
Rot. Bonds13

About tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 160735759) has the molecular formula C56H86N10O9S4 and a molecular weight of 1171.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID160735759
Molecular FormulaC56H86N10O9S4
Molecular Weight1171.63 g/mol
Exact Mass1170.55
IUPAC Nametert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CN2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)CC1.CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIInChI=1S/C28H43N5O4S2.C17H24N4O2S2.C11H19NO3/c1-27(2,3)21-15-29-22(36-21)18-38-23-16-30-25(39-23)31-24(34)20-9-11-32(12-10-20)17-19-7-13-33(14-8-19)26(35)37-28(4,5)6;1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h15-16,19-20H,7-14,17-18H2,1-6H3,(H,30,31,34);8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22);8-9H,4-7H2,1-3H3
InChIKeyRUXSTYXAXRQMJW-UHFFFAOYSA-N
XLogP11.51
TPSA227.46 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.63
LogP ≤ 511.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-pyrrolidin-3-ylpiperidine-4-carboxamide
CID 164531382
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide;ethane;molecular hydrogen
CID 170952739
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 23560043
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-5-methylpiperidine-3-carboxamide
CID 44563158
(3S,5R)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-5-methylpiperidine-3-carboxamide
CID 44563194
methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
CID 87531460
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 168941347
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]pentanamide
CID 122692246
[2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate
CID 129273959
N-[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 166662336
tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate
CID 22971468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 160735759) is tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is CC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CN2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)CC1.CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1.
What is the InChIKey of tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is RUXSTYXAXRQMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O4S2.C17H24N4O2S2.C11H19NO3/c1-27(2,3)21-15-29-22(36-21)18-38-23-16-30-25(39-23)31-24(34)20-9-11-32(12-10-20)17-19-7-13-33(14-8-19)26(35)37-28(4,5)6;1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h15-16,19-20H,7-14,17-18H2,1-6H3,(H,30,31,34);8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22);8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 1171.63 g/mol, XLogP of 11.51, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 160735759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).