tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate

C11H16BrN3O3S — CID 22170488

IUPACtert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C11H16BrN3O3S/c1-11(2,3)18-10(17)13-5-4-8(16)15-9-14-6-7(12)19-9/h6H,4-5H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyKNMCVUNONTYOIK-UHFFFAOYSA-N
MW350.24 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate (PubChem CID 22170488) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate
PubChem CID22170488
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Nametert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C11H16BrN3O3S/c1-11(2,3)18-10(17)13-5-4-8(16)15-9-14-6-7(12)19-9/h6H,4-5H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyKNMCVUNONTYOIK-UHFFFAOYSA-N
XLogP2.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate (CID 22170488) is tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ncc(Br)s1.
What is the InChIKey of tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate?
The InChIKey is KNMCVUNONTYOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-11(2,3)18-10(17)13-5-4-8(16)15-9-14-6-7(12)19-9/h6H,4-5H2,1-3H3,(H,13,17)(H,14,15,16).
What are the key properties of tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate has a molecular weight of 350.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 22170488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).