tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate

C19H24BrN3O2S — CID 46907667

IUPACtert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C19H24BrN3O2S/c1-19(2,3)25-18(24)21-15-8-10-23(11-9-15)17-22-16(12-26-17)13-4-6-14(20)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,21,24)
InChIKeyRDAIUVQJEWLDBR-UHFFFAOYSA-N
MW438.39 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate (PubChem CID 46907667) has the molecular formula C19H24BrN3O2S and a molecular weight of 438.39 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate
PubChem CID46907667
Molecular FormulaC19H24BrN3O2S
Molecular Weight438.39 g/mol
Exact Mass437.08
IUPAC Nametert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C19H24BrN3O2S/c1-19(2,3)25-18(24)21-15-8-10-23(11-9-15)17-22-16(12-26-17)13-4-6-14(20)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,21,24)
InChIKeyRDAIUVQJEWLDBR-UHFFFAOYSA-N
XLogP5.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate (CID 46907667) is tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?
The InChIKey is RDAIUVQJEWLDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2S/c1-19(2,3)25-18(24)21-15-8-10-23(11-9-15)17-22-16(12-26-17)13-4-6-14(20)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate has a molecular weight of 438.39 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 46907667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).