N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide

C21H22ClN3OS — CID 5135607

IUPACN-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(Cl)cc1Nc1nc(-c2cccc(NC(=O)C(C)(C)C)c2)cs1
InChIInChI=1S/C21H22ClN3OS/c1-13-8-9-15(22)11-17(13)24-20-25-18(12-27-20)14-6-5-7-16(10-14)23-19(26)21(2,3)4/h5-12H,1-4H3,(H,23,26)(H,24,25)
InChIKeyJDXWOQAJCBNMCC-UHFFFAOYSA-N
MW399.95 g/mol
LogP6.50
Rot. Bonds4

About N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide

N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 5135607) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID5135607
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC NameN-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(Cl)cc1Nc1nc(-c2cccc(NC(=O)C(C)(C)C)c2)cs1
InChIInChI=1S/C21H22ClN3OS/c1-13-8-9-15(22)11-17(13)24-20-25-18(12-27-20)14-6-5-7-16(10-14)23-19(26)21(2,3)4/h5-12H,1-4H3,(H,23,26)(H,24,25)
InChIKeyJDXWOQAJCBNMCC-UHFFFAOYSA-N
XLogP6.50
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 5027218
2-methyl-N-[3-[2-(2-methylanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3418788
N-[3-[2-(5-chloro-2-methoxyanilino)-5-methyl-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide
CID 25130141
N-[3-[2-(2-methylanilino)-1,3-thiazol-4-yl]phenyl]naphthalene-1-carboxamide
CID 3475744
N-[3-[2-(2,4-dichloroanilino)-1,3-thiazol-4-yl]phenyl]-2-methoxybenzamide
CID 3654854
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 42765483
2,4-dichloro-N-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 42764139
3-(2,2-dimethylpropanoylamino)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 30542317
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]-4-methoxybenzamide
CID 5151529
N-[3-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]-4-ethylbenzamide
CID 3366110
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide
CID 5216456
4-(3-chlorophenyl)-N-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 53338316

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide (CID 5135607) is N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide is Cc1ccc(Cl)cc1Nc1nc(-c2cccc(NC(=O)C(C)(C)C)c2)cs1.
What is the InChIKey of N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is JDXWOQAJCBNMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-13-8-9-15(22)11-17(13)24-20-25-18(12-27-20)14-6-5-7-16(10-14)23-19(26)21(2,3)4/h5-12H,1-4H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide?
N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 399.95 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 5135607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).