[4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate

C22H25N3O3S2 — CID 174597140

IUPAC[4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate
SMILESCc1nc(C(=O)N(C)C(COC(=O)c2cncs2)CC(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C22H25N3O3S2/c1-14(2)10-17(12-28-22(27)18-11-23-13-29-18)25(4)21(26)19-20(30-15(3)24-19)16-8-6-5-7-9-16/h5-9,11,13-14,17H,10,12H2,1-4H3
InChIKeyCJUTWRIMHBATLF-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.92
Rot. Bonds8

About [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate

[4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate (PubChem CID 174597140) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate
PubChem CID174597140
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name[4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate
SMILESCc1nc(C(=O)N(C)C(COC(=O)c2cncs2)CC(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C22H25N3O3S2/c1-14(2)10-17(12-28-22(27)18-11-23-13-29-18)25(4)21(26)19-20(30-15(3)24-19)16-8-6-5-7-9-16/h5-9,11,13-14,17H,10,12H2,1-4H3
InChIKeyCJUTWRIMHBATLF-UHFFFAOYSA-N
XLogP4.92
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate?
The IUPAC name of [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate (CID 174597140) is [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate.
What is the SMILES notation for [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate?
The canonical SMILES for [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate is Cc1nc(C(=O)N(C)C(COC(=O)c2cncs2)CC(C)C)c(-c2ccccc2)s1.
What is the InChIKey of [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate?
The InChIKey is CJUTWRIMHBATLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14(2)10-17(12-28-22(27)18-11-23-13-29-18)25(4)21(26)19-20(30-15(3)24-19)16-8-6-5-7-9-16/h5-9,11,13-14,17H,10,12H2,1-4H3.
What are the key properties of [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate?
[4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[methyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]pentyl] 1,3-thiazole-5-carboxylate is sourced from PubChem (CID 174597140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).