N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide

C10H13BrN2O2S — CID 170446479

IUPACN-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide
SMILESO=C(NCc1ncc(Br)s1)C1CCCOC1
InChIInChI=1S/C10H13BrN2O2S/c11-8-4-12-9(16-8)5-13-10(14)7-2-1-3-15-6-7/h4,7H,1-3,5-6H2,(H,13,14)
InChIKeyBPAPYSCFMBJRRE-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.95
Rot. Bonds3

About N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide

N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide (PubChem CID 170446479) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide
PubChem CID170446479
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC NameN-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide
SMILESO=C(NCc1ncc(Br)s1)C1CCCOC1
InChIInChI=1S/C10H13BrN2O2S/c11-8-4-12-9(16-8)5-13-10(14)7-2-1-3-15-6-7/h4,7H,1-3,5-6H2,(H,13,14)
InChIKeyBPAPYSCFMBJRRE-UHFFFAOYSA-N
XLogP1.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide?
The IUPAC name of N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide (CID 170446479) is N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide?
The canonical SMILES for N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide is O=C(NCc1ncc(Br)s1)C1CCCOC1.
What is the InChIKey of N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide?
The InChIKey is BPAPYSCFMBJRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c11-8-4-12-9(16-8)5-13-10(14)7-2-1-3-15-6-7/h4,7H,1-3,5-6H2,(H,13,14).
What are the key properties of N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide?
N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide has a molecular weight of 305.20 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1,3-thiazol-2-yl)methyl]oxane-3-carboxamide is sourced from PubChem (CID 170446479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).