3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide

C21H21ClN2OS — CID 108769918

IUPAC3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
SMILESCc1sc(-c2ccccc2)nc1-c1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C21H21ClN2OS/c1-14-18(24-19(26-14)16-7-5-4-6-8-16)15-9-11-17(12-10-15)23-20(25)21(2,3)13-22/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyRYOYKBMODWRGDS-UHFFFAOYSA-N
MW384.93 g/mol
LogP5.99
Rot. Bonds5

About 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide

3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide (PubChem CID 108769918) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
PubChem CID108769918
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
SMILESCc1sc(-c2ccccc2)nc1-c1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C21H21ClN2OS/c1-14-18(24-19(26-14)16-7-5-4-6-8-16)15-9-11-17(12-10-15)23-20(25)21(2,3)13-22/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyRYOYKBMODWRGDS-UHFFFAOYSA-N
XLogP5.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.99
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

2,2,2-trifluoro-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 108769917
3-methyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108769928
4-methyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108769922
2-methylpropyl N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]carbamate
CID 108747904
3-(1,3-dioxoisoindol-2-yl)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 108769961
3,4-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108747881
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 108811606
4-(dimethylamino)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108747886
2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
1-(4-chlorophenyl)-3-(5-methyl-4-phenyl-1,3-thiazol-2-yl)urea
CID 4640164
N-[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]-2,2-dimethylpropanamide
CID 9356294
2-(4-methoxyphenoxy)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 108747930

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide (CID 108769918) is 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide is Cc1sc(-c2ccccc2)nc1-c1ccc(NC(=O)C(C)(C)CCl)cc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide?
The InChIKey is RYOYKBMODWRGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-14-18(24-19(26-14)16-7-5-4-6-8-16)15-9-11-17(12-10-15)23-20(25)21(2,3)13-22/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide has a molecular weight of 384.93 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide is sourced from PubChem (CID 108769918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).