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

C21H26N4O3S2 — CID 11958452

IUPACN-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIInChI=1S/C21H26N4O3S2/c1-6-7-12(2)19(26)25-21-22-13(3)18(30-21)16-11-29-20(24-16)23-15-10-14(27-4)8-9-17(15)28-5/h8-12H,6-7H2,1-5H3,(H,23,24)(H,22,25,26)
InChIKeyJAZWKYQDMWHNDM-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.71
Rot. Bonds9

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

N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide (PubChem CID 11958452) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide
PubChem CID11958452
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC NameN-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIInChI=1S/C21H26N4O3S2/c1-6-7-12(2)19(26)25-21-22-13(3)18(30-21)16-11-29-20(24-16)23-15-10-14(27-4)8-9-17(15)28-5/h8-12H,6-7H2,1-5H3,(H,23,24)(H,22,25,26)
InChIKeyJAZWKYQDMWHNDM-UHFFFAOYSA-N
XLogP5.71
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2-methylpentanamide?
The IUPAC name of N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide (CID 11958452) is N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide.
What is the SMILES notation for N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide?
The canonical SMILES for N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide is CCCC(C)C(=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]-2-methylpentanamide?
The InChIKey is JAZWKYQDMWHNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-6-7-12(2)19(26)25-21-22-13(3)18(30-21)16-11-29-20(24-16)23-15-10-14(27-4)8-9-17(15)28-5/h8-12H,6-7H2,1-5H3,(H,23,24)(H,22,25,26).
What are the key properties of N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide?
N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpentanamide has a molecular weight of 446.60 g/mol, XLogP of 5.71, 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]-2-methylpentanamide is sourced from PubChem (CID 11958452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).