methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate

C21H21F3N6O3S2 — CID 134137835

IUPACmethyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)nc2)C(C(F)(F)F)C1
InChIInChI=1S/C21H21F3N6O3S2/c1-11-17(35-12(2)26-11)14-10-34-19(27-14)28-16-5-4-13(8-25-16)18(31)30-7-6-29(20(32)33-3)9-15(30)21(22,23)24/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,25,27,28)
InChIKeyDVZDOHXVWNILIG-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.48
Rot. Bonds4

About methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate

methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 134137835) has the molecular formula C21H21F3N6O3S2 and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID134137835
Molecular FormulaC21H21F3N6O3S2
Molecular Weight526.57 g/mol
Exact Mass526.11
IUPAC Namemethyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)nc2)C(C(F)(F)F)C1
InChIInChI=1S/C21H21F3N6O3S2/c1-11-17(35-12(2)26-11)14-10-34-19(27-14)28-16-5-4-13(8-25-16)18(31)30-7-6-29(20(32)33-3)9-15(30)21(22,23)24/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,25,27,28)
InChIKeyDVZDOHXVWNILIG-UHFFFAOYSA-N
XLogP4.48
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate (CID 134137835) is methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)nc2)C(C(F)(F)F)C1.
What is the InChIKey of methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is DVZDOHXVWNILIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S2/c1-11-17(35-12(2)26-11)14-10-34-19(27-14)28-16-5-4-13(8-25-16)18(31)30-7-6-29(20(32)33-3)9-15(30)21(22,23)24/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,25,27,28).
What are the key properties of methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 526.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 134137835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).