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

C22H28N4O3S2 — CID 11958451

IUPACN-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIInChI=1S/C22H28N4O3S2/c1-5-6-7-8-9-19(27)26-22-23-14(2)20(31-22)17-13-30-21(25-17)24-16-12-15(28-3)10-11-18(16)29-4/h10-13H,5-9H2,1-4H3,(H,24,25)(H,23,26,27)
InChIKeyKPNILKJTRGKNNO-UHFFFAOYSA-N
MW460.63 g/mol
LogP6.24
Rot. Bonds11

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

N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide (PubChem CID 11958451) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
PubChem CID11958451
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC NameN-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIInChI=1S/C22H28N4O3S2/c1-5-6-7-8-9-19(27)26-22-23-14(2)20(31-22)17-13-30-21(25-17)24-16-12-15(28-3)10-11-18(16)29-4/h10-13H,5-9H2,1-4H3,(H,24,25)(H,23,26,27)
InChIKeyKPNILKJTRGKNNO-UHFFFAOYSA-N
XLogP6.24
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The IUPAC name of N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide (CID 11958451) is N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide.
What is the SMILES notation for N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The canonical SMILES for N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide is CCCCCCC(=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]heptanamide?
The InChIKey is KPNILKJTRGKNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-5-6-7-8-9-19(27)26-22-23-14(2)20(31-22)17-13-30-21(25-17)24-16-12-15(28-3)10-11-18(16)29-4/h10-13H,5-9H2,1-4H3,(H,24,25)(H,23,26,27).
What are the key properties of N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide has a molecular weight of 460.63 g/mol, XLogP of 6.24, 11 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]heptanamide is sourced from PubChem (CID 11958451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).