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

C11H15BrN2O2S — CID 106304691

IUPACN-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C11H15BrN2O2S/c1-8-9(17-7-13-8)10(15)14-11(6-12)2-4-16-5-3-11/h7H,2-6H2,1H3,(H,14,15)
InChIKeyHDAKNTRSKHTMRW-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.13
Rot. Bonds3

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

N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 106304691) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID106304691
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C11H15BrN2O2S/c1-8-9(17-7-13-8)10(15)14-11(6-12)2-4-16-5-3-11/h7H,2-6H2,1H3,(H,14,15)
InChIKeyHDAKNTRSKHTMRW-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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Related Compounds

2-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215709
N-[4-(bromomethyl)oxan-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 106300856
N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide
CID 106304812
3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300923
4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438507
N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
CID 106300887
4-methyl-N-(7-oxaspiro[3.5]nonan-3-yl)-1,3-thiazole-5-carboxamide
CID 122276409
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
CID 106301015
1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43341636
N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
CID 106300875

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 106304691) is N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NC1(CBr)CCOCC1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is HDAKNTRSKHTMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-8-9(17-7-13-8)10(15)14-11(6-12)2-4-16-5-3-11/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-4-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]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 106304691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).