N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide

C12H17BrN2OS — CID 102638539

IUPACN-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(C)C2CCCCC2Br)cs1
InChIInChI=1S/C12H17BrN2OS/c1-8-14-10(7-17-8)12(16)15(2)11-6-4-3-5-9(11)13/h7,9,11H,3-6H2,1-2H3
InChIKeyWTRBCOZCYWSDBG-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.23
Rot. Bonds2

About N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide

N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide (PubChem CID 102638539) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
PubChem CID102638539
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC NameN-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(C)C2CCCCC2Br)cs1
InChIInChI=1S/C12H17BrN2OS/c1-8-14-10(7-17-8)12(16)15(2)11-6-4-3-5-9(11)13/h7,9,11H,3-6H2,1-2H3
InChIKeyWTRBCOZCYWSDBG-UHFFFAOYSA-N
XLogP3.23
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide (CID 102638539) is N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(C)C2CCCCC2Br)cs1.
What is the InChIKey of N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
The InChIKey is WTRBCOZCYWSDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-8-14-10(7-17-8)12(16)15(2)11-6-4-3-5-9(11)13/h7,9,11H,3-6H2,1-2H3.
What are the key properties of N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide has a molecular weight of 317.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 102638539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).