N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide

C21H25ClN4O2S2 — CID 11958609

IUPACN-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1
InChIInChI=1S/C21H25ClN4O2S2/c1-4-5-6-7-8-18(27)26-21-23-13(2)19(30-21)16-12-29-20(25-16)24-15-11-14(22)9-10-17(15)28-3/h9-12H,4-8H2,1-3H3,(H,24,25)(H,23,26,27)
InChIKeyUBQYEFNWDMNIPS-UHFFFAOYSA-N
MW465.04 g/mol
LogP6.89
Rot. Bonds10

About N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide

N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide (PubChem CID 11958609) has the molecular formula C21H25ClN4O2S2 and a molecular weight of 465.04 g/mol. Its IUPAC name is N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide.

Molecular Properties

Compound NameN-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
PubChem CID11958609
Molecular FormulaC21H25ClN4O2S2
Molecular Weight465.04 g/mol
Exact Mass464.11
IUPAC NameN-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1
InChIInChI=1S/C21H25ClN4O2S2/c1-4-5-6-7-8-18(27)26-21-23-13(2)19(30-21)16-12-29-20(25-16)24-15-11-14(22)9-10-17(15)28-3/h9-12H,4-8H2,1-3H3,(H,24,25)(H,23,26,27)
InChIKeyUBQYEFNWDMNIPS-UHFFFAOYSA-N
XLogP6.89
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
CID 11958454
5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzamide
CID 175592124
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943
tert-butyl N-ethylcarbamate;N-[5-[4-methoxy-3-(sulfamoylamino)phenyl]-4-methyl-1,3-thiazol-2-yl]hexanamide
CID 175538036
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]pentanamide
CID 2372983
N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide
CID 3553749
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide
CID 5216456
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
2-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]acetate
CID 9154786
N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]acetamide
CID 24560992
4-(2,4-dichlorophenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19183987
nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722643

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The IUPAC name of N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide (CID 11958609) is N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide.
What is the SMILES notation for N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The canonical SMILES for N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide is CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1.
What is the InChIKey of N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The InChIKey is UBQYEFNWDMNIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S2/c1-4-5-6-7-8-18(27)26-21-23-13(2)19(30-21)16-12-29-20(25-16)24-15-11-14(22)9-10-17(15)28-3/h9-12H,4-8H2,1-3H3,(H,24,25)(H,23,26,27).
What are the key properties of N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide has a molecular weight of 465.04 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide is sourced from PubChem (CID 11958609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).