tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate

C24H30N2O3S — CID 90001649

IUPACtert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cccs3)cc2)C2CC2)CC1
InChIInChI=1S/C24H30N2O3S/c1-24(2,3)29-23(28)25-14-12-20(13-15-25)26(19-10-11-19)22(27)18-8-6-17(7-9-18)21-5-4-16-30-21/h4-9,16,19-20H,10-15H2,1-3H3
InChIKeyRGRAJQKHRAWHSH-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.42
Rot. Bonds4

About tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate (PubChem CID 90001649) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate
PubChem CID90001649
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Nametert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cccs3)cc2)C2CC2)CC1
InChIInChI=1S/C24H30N2O3S/c1-24(2,3)29-23(28)25-14-12-20(13-15-25)26(19-10-11-19)22(27)18-8-6-17(7-9-18)21-5-4-16-30-21/h4-9,16,19-20H,10-15H2,1-3H3
InChIKeyRGRAJQKHRAWHSH-UHFFFAOYSA-N
XLogP5.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate (CID 90001649) is tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cccs3)cc2)C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is RGRAJQKHRAWHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-24(2,3)29-23(28)25-14-12-20(13-15-25)26(19-10-11-19)22(27)18-8-6-17(7-9-18)21-5-4-16-30-21/h4-9,16,19-20H,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 426.58 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 90001649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).