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

C21H26N4O2S2 — CID 11958607

IUPACN-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1
InChIInChI=1S/C21H26N4O2S2/c1-4-5-6-7-11-18(26)25-21-22-14(2)19(29-21)17-13-28-20(24-17)23-15-9-8-10-16(12-15)27-3/h8-10,12-13H,4-7,11H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyGZGQOEHHOLCDED-UHFFFAOYSA-N
MW430.60 g/mol
LogP6.24
Rot. Bonds10

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

N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide (PubChem CID 11958607) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide.

Molecular Properties

Compound NameN-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
PubChem CID11958607
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC NameN-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1
InChIInChI=1S/C21H26N4O2S2/c1-4-5-6-7-11-18(26)25-21-22-14(2)19(29-21)17-13-28-20(24-17)23-15-9-8-10-16(12-15)27-3/h8-10,12-13H,4-7,11H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyGZGQOEHHOLCDED-UHFFFAOYSA-N
XLogP6.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 56.24
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The IUPAC name of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide (CID 11958607) is N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide.
What is the SMILES notation for N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The canonical SMILES for N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide is CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1.
What is the InChIKey of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The InChIKey is GZGQOEHHOLCDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-4-5-6-7-11-18(26)25-21-22-14(2)19(29-21)17-13-28-20(24-17)23-15-9-8-10-16(12-15)27-3/h8-10,12-13H,4-7,11H2,1-3H3,(H,23,24)(H,22,25,26).
What are the key properties of N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide has a molecular weight of 430.60 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide is sourced from PubChem (CID 11958607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).