tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate

C25H33ClN4O3S — CID 59178850

IUPACtert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(NC(=O)c4cscn4)c(Cl)c3)CC2)CC1
InChIInChI=1S/C25H33ClN4O3S/c1-25(2,3)33-24(32)30-12-8-18(9-13-30)17-6-10-29(11-7-17)19-4-5-21(20(26)14-19)28-23(31)22-15-34-16-27-22/h4-5,14-18H,6-13H2,1-3H3,(H,28,31)
InChIKeyULHGRYYDJZNACS-UHFFFAOYSA-N
MW505.08 g/mol
LogP5.91
Rot. Bonds4

About tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 59178850) has the molecular formula C25H33ClN4O3S and a molecular weight of 505.08 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID59178850
Molecular FormulaC25H33ClN4O3S
Molecular Weight505.08 g/mol
Exact Mass504.20
IUPAC Nametert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(NC(=O)c4cscn4)c(Cl)c3)CC2)CC1
InChIInChI=1S/C25H33ClN4O3S/c1-25(2,3)33-24(32)30-12-8-18(9-13-30)17-6-10-29(11-7-17)19-4-5-21(20(26)14-19)28-23(31)22-15-34-16-27-22/h4-5,14-18H,6-13H2,1-3H3,(H,28,31)
InChIKeyULHGRYYDJZNACS-UHFFFAOYSA-N
XLogP5.91
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.08
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate (CID 59178850) is tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(NC(=O)c4cscn4)c(Cl)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is ULHGRYYDJZNACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3S/c1-25(2,3)33-24(32)30-12-8-18(9-13-30)17-6-10-29(11-7-17)19-4-5-21(20(26)14-19)28-23(31)22-15-34-16-27-22/h4-5,14-18H,6-13H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 505.08 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59178850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).