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

C22H24ClN3OS — CID 3553749

IUPACN-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(-c2csc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H24ClN3OS/c1-2-3-4-5-9-21(27)24-18-12-10-16(11-13-18)20-15-28-22(26-20)25-19-8-6-7-17(23)14-19/h6-8,10-15H,2-5,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyWSSSVBKZQJLOEV-UHFFFAOYSA-N
MW413.97 g/mol
LogP7.12
Rot. Bonds9

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

N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide (PubChem CID 3553749) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide
PubChem CID3553749
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC NameN-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(-c2csc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H24ClN3OS/c1-2-3-4-5-9-21(27)24-18-12-10-16(11-13-18)20-15-28-22(26-20)25-19-8-6-7-17(23)14-19/h6-8,10-15H,2-5,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyWSSSVBKZQJLOEV-UHFFFAOYSA-N
XLogP7.12
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 57.12
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-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide
CID 5216456
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]butanamide
CID 935726
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]hexanamide
CID 18083975
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]propanamide;hydrochloride
CID 42914899
N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
CID 3694257
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]nonanehydrazide
CID 2718859
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]pentanamide
CID 108748145
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)octadecanamide
CID 108733431
2-chloro-N-[4-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 42764618
N-[3-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]-4-ethylbenzamide
CID 3366110

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide?
The IUPAC name of N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide (CID 3553749) is N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide.
What is the SMILES notation for N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide?
The canonical SMILES for N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide is CCCCCCC(=O)Nc1ccc(-c2csc(Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide?
The InChIKey is WSSSVBKZQJLOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-2-3-4-5-9-21(27)24-18-12-10-16(11-13-18)20-15-28-22(26-20)25-19-8-6-7-17(23)14-19/h6-8,10-15H,2-5,9H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide?
N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide has a molecular weight of 413.97 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide is sourced from PubChem (CID 3553749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).