tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate

C30H36ClN3O3S — CID 134263546

IUPACtert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)CC1
InChIInChI=1S/C30H36ClN3O3S/c1-29(2,3)26-17-19(9-12-32-26)25-16-21(18-38-25)23-8-7-20(15-24(23)31)27(35)33-22-10-13-34(14-11-22)28(36)37-30(4,5)6/h7-9,12,15-18,22H,10-11,13-14H2,1-6H3,(H,33,35)
InChIKeyYHEVSVIPLYLXKK-UHFFFAOYSA-N
MW554.16 g/mol
LogP7.56
Rot. Bonds4

About tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate (PubChem CID 134263546) has the molecular formula C30H36ClN3O3S and a molecular weight of 554.16 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
PubChem CID134263546
Molecular FormulaC30H36ClN3O3S
Molecular Weight554.16 g/mol
Exact Mass553.22
IUPAC Nametert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)CC1
InChIInChI=1S/C30H36ClN3O3S/c1-29(2,3)26-17-19(9-12-32-26)25-16-21(18-38-25)23-8-7-20(15-24(23)31)27(35)33-22-10-13-34(14-11-22)28(36)37-30(4,5)6/h7-9,12,15-18,22H,10-11,13-14H2,1-6H3,(H,33,35)
InChIKeyYHEVSVIPLYLXKK-UHFFFAOYSA-N
XLogP7.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.16
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate (CID 134263546) is tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate?
The InChIKey is YHEVSVIPLYLXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O3S/c1-29(2,3)26-17-19(9-12-32-26)25-16-21(18-38-25)23-8-7-20(15-24(23)31)27(35)33-22-10-13-34(14-11-22)28(36)37-30(4,5)6/h7-9,12,15-18,22H,10-11,13-14H2,1-6H3,(H,33,35).
What are the key properties of tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate has a molecular weight of 554.16 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 134263546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).