N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide

C20H22N4O3S2 — CID 11958455

IUPACN-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIInChI=1S/C20H22N4O3S2/c1-5-6-7-17(25)24-20-21-12(2)18(29-20)15-11-28-19(23-15)22-14-10-13(26-3)8-9-16(14)27-4/h5,8-11H,1,6-7H2,2-4H3,(H,22,23)(H,21,24,25)
InChIKeyYBWXYRXUDPKOHU-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.24
Rot. Bonds9

About N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide

N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide (PubChem CID 11958455) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
PubChem CID11958455
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIInChI=1S/C20H22N4O3S2/c1-5-6-7-17(25)24-20-21-12(2)18(29-20)15-11-28-19(23-15)22-14-10-13(26-3)8-9-16(14)27-4/h5,8-11H,1,6-7H2,2-4H3,(H,22,23)(H,21,24,25)
InChIKeyYBWXYRXUDPKOHU-UHFFFAOYSA-N
XLogP5.24
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-((2-methoxyphenyl)amino)-4'-methyl-[4,5'-bithiazol]-2'-yl)acetamide
CID 1117189
5-(2-(2-Methoxyphenylamino)thiazol-4-yl)-4-methylthiazol-2-amine
CID 3120507
CFTR corrector 12
CID 11958611
N*2*-(4-Methoxy-phenyl)-4'-methyl-[4,5']bithiazolyl-2,2'-diamine
CID 651724
(2-Methoxyphenyl)-[4-(2-thienyl)thiazol-2-yl]amine
CID 785027
N-{2-[(3-hydroxyphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}propanamide
CID 1117200
N-{2-[(2-methoxyphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}benzamide hydrobromide
CID 1117191
N-{2-[(2-ethoxyphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}propanamide
CID 1144665
N-(2-((2,5-Dimethoxyphenyl)amino)-4'-methyl-[4,5'-bithiazol]-2'-yl)propionamide
CID 1144688
N-(2,5-dimethoxyphenyl)-4-thien-2-yl-1,3-thiazol-2-amine
CID 2902532
N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
CID 11958451
N-[5-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 11958501

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
The IUPAC name of N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide (CID 11958455) is N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide.
What is the SMILES notation for N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
The canonical SMILES for N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide is C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1.
What is the InChIKey of N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
The InChIKey is YBWXYRXUDPKOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-5-6-7-17(25)24-20-21-12(2)18(29-20)15-11-28-19(23-15)22-14-10-13(26-3)8-9-16(14)27-4/h5,8-11H,1,6-7H2,2-4H3,(H,22,23)(H,21,24,25).
What are the key properties of N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide has a molecular weight of 430.56 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide is sourced from PubChem (CID 11958455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).