tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate

C14H21BrN4O3S — CID 58958431

IUPACtert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ncc(Br)s2)CC1
InChIInChI=1S/C14H21BrN4O3S/c1-14(2,3)22-13(21)17-9-4-6-19(7-5-9)12(20)18-11-16-8-10(15)23-11/h8-9H,4-7H2,1-3H3,(H,17,21)(H,16,18,20)
InChIKeyAQTIRLKYHOCWHY-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate (PubChem CID 58958431) has the molecular formula C14H21BrN4O3S and a molecular weight of 405.32 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate
PubChem CID58958431
Molecular FormulaC14H21BrN4O3S
Molecular Weight405.32 g/mol
Exact Mass404.05
IUPAC Nametert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ncc(Br)s2)CC1
InChIInChI=1S/C14H21BrN4O3S/c1-14(2,3)22-13(21)17-9-4-6-19(7-5-9)12(20)18-11-16-8-10(15)23-11/h8-9H,4-7H2,1-3H3,(H,17,21)(H,16,18,20)
InChIKeyAQTIRLKYHOCWHY-UHFFFAOYSA-N
XLogP3.43
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate (CID 58958431) is tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ncc(Br)s2)CC1.
What is the InChIKey of tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate?
The InChIKey is AQTIRLKYHOCWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O3S/c1-14(2,3)22-13(21)17-9-4-6-19(7-5-9)12(20)18-11-16-8-10(15)23-11/h8-9H,4-7H2,1-3H3,(H,17,21)(H,16,18,20).
What are the key properties of tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 405.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58958431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).