N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide

C11H15BrN2O2S — CID 106300856

IUPACN-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NC2(CBr)CCOCC2)s1
InChIInChI=1S/C11H15BrN2O2S/c1-8-13-6-9(17-8)10(15)14-11(7-12)2-4-16-5-3-11/h6H,2-5,7H2,1H3,(H,14,15)
InChIKeyJHUYBDCUDXZGHZ-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.13
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 106300856) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID106300856
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NC2(CBr)CCOCC2)s1
InChIInChI=1S/C11H15BrN2O2S/c1-8-13-6-9(17-8)10(15)14-11(7-12)2-4-16-5-3-11/h6H,2-5,7H2,1H3,(H,14,15)
InChIKeyJHUYBDCUDXZGHZ-UHFFFAOYSA-N
XLogP2.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 106300856) is N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)NC2(CBr)CCOCC2)s1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is JHUYBDCUDXZGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-8-13-6-9(17-8)10(15)14-11(7-12)2-4-16-5-3-11/h6H,2-5,7H2,1H3,(H,14,15).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 319.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 106300856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).