N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C16H16F2N6O2S — CID 165129933

IUPACN-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC1(Cn2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(C(F)F)n2)COC1
InChIInChI=1S/C16H16F2N6O2S/c1-16(7-26-8-16)6-24-4-10(12(23-24)13(17)18)21-14(25)11-5-27-15(22-11)9-2-19-20-3-9/h2-5,13H,6-8H2,1H3,(H,19,20)(H,21,25)
InChIKeyDEEWFDMIALJUHF-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.96
Rot. Bonds6

About N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 165129933) has the molecular formula C16H16F2N6O2S and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID165129933
Molecular FormulaC16H16F2N6O2S
Molecular Weight394.41 g/mol
Exact Mass394.10
IUPAC NameN-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC1(Cn2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(C(F)F)n2)COC1
InChIInChI=1S/C16H16F2N6O2S/c1-16(7-26-8-16)6-24-4-10(12(23-24)13(17)18)21-14(25)11-5-27-15(22-11)9-2-19-20-3-9/h2-5,13H,6-8H2,1H3,(H,19,20)(H,21,25)
InChIKeyDEEWFDMIALJUHF-UHFFFAOYSA-N
XLogP2.96
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 165129933) is N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is CC1(Cn2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(C(F)F)n2)COC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is DEEWFDMIALJUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O2S/c1-16(7-26-8-16)6-24-4-10(12(23-24)13(17)18)21-14(25)11-5-27-15(22-11)9-2-19-20-3-9/h2-5,13H,6-8H2,1H3,(H,19,20)(H,21,25).
What are the key properties of N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 165129933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).