3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide

C20H22BrN3OS — CID 42936860

IUPAC3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide
SMILESCc1nc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)sc1-c1ccccn1
InChIInChI=1S/C20H22BrN3OS/c1-12-16(15-4-2-3-5-22-15)26-18(23-12)24-17(25)19-7-13-6-14(8-19)10-20(21,9-13)11-19/h2-5,13-14H,6-11H2,1H3,(H,23,24,25)
InChIKeyGCDUGCZHYGMUTN-UHFFFAOYSA-N
MW432.39 g/mol
LogP5.19
Rot. Bonds3

About 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide

3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide (PubChem CID 42936860) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide
PubChem CID42936860
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC Name3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide
SMILESCc1nc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)sc1-c1ccccn1
InChIInChI=1S/C20H22BrN3OS/c1-12-16(15-4-2-3-5-22-15)26-18(23-12)24-17(25)19-7-13-6-14(8-19)10-20(21,9-13)11-19/h2-5,13-14H,6-11H2,1H3,(H,23,24,25)
InChIKeyGCDUGCZHYGMUTN-UHFFFAOYSA-N
XLogP5.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide (CID 42936860) is 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide is Cc1nc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)sc1-c1ccccn1.
What is the InChIKey of 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is GCDUGCZHYGMUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-12-16(15-4-2-3-5-22-15)26-18(23-12)24-17(25)19-7-13-6-14(8-19)10-20(21,9-13)11-19/h2-5,13-14H,6-11H2,1H3,(H,23,24,25).
What are the key properties of 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide?
3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 432.39 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 42936860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).