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

C13H19BrN2OS — CID 114314645

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C13H19BrN2OS/c1-9-4-3-5-13(6-9,7-14)16-12(17)11-10(2)15-8-18-11/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyHDYSFLGCCCABSO-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.53
Rot. Bonds3

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

N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 114314645) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID114314645
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C13H19BrN2OS/c1-9-4-3-5-13(6-9,7-14)16-12(17)11-10(2)15-8-18-11/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyHDYSFLGCCCABSO-UHFFFAOYSA-N
XLogP3.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-methylbutan-2-yl)-1,3-thiazole-5-carboxamide
CID 53498032
N-[(2S)-2-ethylhexyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 94111712
N-(1-adamantyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84556529
N-(cyclohexylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 54140578
N-(5-azaspiro[3.5]nonan-8-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 43595290
N-(1-azaspiro[5.5]undecan-4-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 43595732
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47041710
N-(2-tert-butylcyclohexyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 47283488
4-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-1,3-thiazole-5-carboxamide
CID 47306663
4-methyl-N-(2-methylpentan-2-yl)-1,3-thiazole-5-carboxamide
CID 49365716
N-(cyclopentylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 52240972
N-[2-(cyclohexanecarbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53501228

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 114314645) is N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NC1(CBr)CCCC(C)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is HDYSFLGCCCABSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-9-4-3-5-13(6-9,7-14)16-12(17)11-10(2)15-8-18-11/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 331.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 114314645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).