[5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate

C16H15F3N6O2S2 — CID 87441908

IUPAC[5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(OC(=O)Nc2nc(C(F)(F)F)cs2)c(Nc2cc(C3CC3)nn2C)s1
InChIInChI=1S/C16H15F3N6O2S2/c1-7-20-12(27-15(26)23-14-21-10(6-28-14)16(17,18)19)13(29-7)22-11-5-9(8-3-4-8)24-25(11)2/h5-6,8,22H,3-4H2,1-2H3,(H,21,23,26)
InChIKeyGGGUEVMYKKCTBP-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.89
Rot. Bonds5

About [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate

[5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 87441908) has the molecular formula C16H15F3N6O2S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Name[5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID87441908
Molecular FormulaC16H15F3N6O2S2
Molecular Weight444.46 g/mol
Exact Mass444.07
IUPAC Name[5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(OC(=O)Nc2nc(C(F)(F)F)cs2)c(Nc2cc(C3CC3)nn2C)s1
InChIInChI=1S/C16H15F3N6O2S2/c1-7-20-12(27-15(26)23-14-21-10(6-28-14)16(17,18)19)13(29-7)22-11-5-9(8-3-4-8)24-25(11)2/h5-6,8,22H,3-4H2,1-2H3,(H,21,23,26)
InChIKeyGGGUEVMYKKCTBP-UHFFFAOYSA-N
XLogP4.89
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate (CID 87441908) is [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate is Cc1nc(OC(=O)Nc2nc(C(F)(F)F)cs2)c(Nc2cc(C3CC3)nn2C)s1.
What is the InChIKey of [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is GGGUEVMYKKCTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2S2/c1-7-20-12(27-15(26)23-14-21-10(6-28-14)16(17,18)19)13(29-7)22-11-5-9(8-3-4-8)24-25(11)2/h5-6,8,22H,3-4H2,1-2H3,(H,21,23,26).
What are the key properties of [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
[5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 444.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-1,3-thiazol-4-yl] N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 87441908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).