4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine

C20H22ClN3OS — CID 163907531

IUPAC4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCNc1ccc(-c2csc(Nc3ccc(OC)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H22ClN3OS/c1-3-4-11-22-15-7-5-14(6-8-15)18-13-26-20(24-18)23-16-9-10-19(25-2)17(21)12-16/h5-10,12-13,22H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyQPGUGKZBSCGUAN-UHFFFAOYSA-N
MW387.94 g/mol
LogP6.43
Rot. Bonds8

About 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine

4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 163907531) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID163907531
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCNc1ccc(-c2csc(Nc3ccc(OC)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H22ClN3OS/c1-3-4-11-22-15-7-5-14(6-8-15)18-13-26-20(24-18)23-16-9-10-19(25-2)17(21)12-16/h5-10,12-13,22H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyQPGUGKZBSCGUAN-UHFFFAOYSA-N
XLogP6.43
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 142697325
4-(3-chloro-4-methoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 166194851
N-[4-[2-(3-chloro-4-methoxyanilino)-1,3-thiazol-4-yl]phenyl]prop-2-enamide
CID 142697324
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
N-(3-chloro-4-methoxyphenyl)-4-(2-propylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine
CID 57490461
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2859307
4-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2877323
N-(3-chloro-4-methylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 2214320
N-(3-chloro-4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 23804659
N-(3,4-dichlorophenyl)-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 5168594
4-(4-methoxyphenyl)-N-propyl-1,3-thiazol-2-amine
CID 8962689
2-chloro-N-[4-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 42764618

Frequently Asked Questions

What is the IUPAC name of 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine (CID 163907531) is 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine is CCCCNc1ccc(-c2csc(Nc3ccc(OC)c(Cl)c3)n2)cc1.
What is the InChIKey of 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is QPGUGKZBSCGUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-3-4-11-22-15-7-5-14(6-8-15)18-13-26-20(24-18)23-16-9-10-19(25-2)17(21)12-16/h5-10,12-13,22H,3-4,11H2,1-2H3,(H,23,24).
What are the key properties of 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine?
4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 387.94 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(butylamino)phenyl]-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 163907531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).