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

C30H36ClN3O3S — CID 134273204

IUPACtert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1
InChIInChI=1S/C30H36ClN3O3S/c1-29(2,3)26-16-19(11-12-32-26)25-15-21(18-38-25)23-10-9-20(14-24(23)31)27(35)33-22-8-7-13-34(17-22)28(36)37-30(4,5)6/h9-12,14-16,18,22H,7-8,13,17H2,1-6H3,(H,33,35)
InChIKeyKLESUYHMYBYCSD-UHFFFAOYSA-N
MW554.16 g/mol
LogP7.56
Rot. Bonds4

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

tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate (PubChem CID 134273204) has the molecular formula C30H36ClN3O3S and a molecular weight of 554.16 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
PubChem CID134273204
Molecular FormulaC30H36ClN3O3S
Molecular Weight554.16 g/mol
Exact Mass553.22
IUPAC Nametert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1
InChIInChI=1S/C30H36ClN3O3S/c1-29(2,3)26-16-19(11-12-32-26)25-15-21(18-38-25)23-10-9-20(14-24(23)31)27(35)33-22-8-7-13-34(17-22)28(36)37-30(4,5)6/h9-12,14-16,18,22H,7-8,13,17H2,1-6H3,(H,33,35)
InChIKeyKLESUYHMYBYCSD-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

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
CID 134277224
tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate
CID 155026218
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
CID 140844454
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175084829
tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 130358457
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 3-[[4-(2-oxo-1H-pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 69132512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate (CID 134273204) is tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccc(-c3csc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate?
The InChIKey is KLESUYHMYBYCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O3S/c1-29(2,3)26-16-19(11-12-32-26)25-15-21(18-38-25)23-10-9-20(14-24(23)31)27(35)33-22-8-7-13-34(17-22)28(36)37-30(4,5)6/h9-12,14-16,18,22H,7-8,13,17H2,1-6H3,(H,33,35).
What are the key properties of tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[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 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 134273204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).