N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide

C23H26ClN3OS — CID 5216456

IUPACN-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C23H26ClN3OS/c1-2-3-4-5-6-10-22(28)25-20-9-7-8-17(15-20)21-16-29-23(27-21)26-19-13-11-18(24)12-14-19/h7-9,11-16H,2-6,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyZRYNUUXETLFFCZ-UHFFFAOYSA-N
MW428.00 g/mol
LogP7.51
Rot. Bonds10

About N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide

N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide (PubChem CID 5216456) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide
PubChem CID5216456
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC NameN-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C23H26ClN3OS/c1-2-3-4-5-6-10-22(28)25-20-9-7-8-17(15-20)21-16-29-23(27-21)26-19-13-11-18(24)12-14-19/h7-9,11-16H,2-6,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyZRYNUUXETLFFCZ-UHFFFAOYSA-N
XLogP7.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide
CID 3553749
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 42765483
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]-4-methoxybenzamide
CID 5151529
N-[3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]nonanamide
CID 42663636
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]butanamide
CID 935726
2-chloro-N-[3-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 5027218
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]nonanehydrazide
CID 2718859
4-(3-chlorophenyl)-N-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 53338312
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)octadecanamide
CID 108733431
5-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pentanamide
CID 107908820

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide?
The IUPAC name of N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide (CID 5216456) is N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide.
What is the SMILES notation for N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide?
The canonical SMILES for N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide is CCCCCCCC(=O)Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide?
The InChIKey is ZRYNUUXETLFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS/c1-2-3-4-5-6-10-22(28)25-20-9-7-8-17(15-20)21-16-29-23(27-21)26-19-13-11-18(24)12-14-19/h7-9,11-16H,2-6,10H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide?
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide has a molecular weight of 428.00 g/mol, XLogP of 7.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide is sourced from PubChem (CID 5216456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).