N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C19H15F3N6O2S2 — CID 19584124

IUPACN-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCn1cc(-c2cc(C(F)(F)F)nc(SCCNC(=O)c3cc(-c4cccs4)on3)n2)cn1
InChIInChI=1S/C19H15F3N6O2S2/c1-28-10-11(9-24-28)12-8-16(19(20,21)22)26-18(25-12)32-6-4-23-17(29)13-7-14(30-27-13)15-3-2-5-31-15/h2-3,5,7-10H,4,6H2,1H3,(H,23,29)
InChIKeyUEMFAXINNKYGQO-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.13
Rot. Bonds7

About N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 19584124) has the molecular formula C19H15F3N6O2S2 and a molecular weight of 480.50 g/mol. Its IUPAC name is N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID19584124
Molecular FormulaC19H15F3N6O2S2
Molecular Weight480.50 g/mol
Exact Mass480.07
IUPAC NameN-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCn1cc(-c2cc(C(F)(F)F)nc(SCCNC(=O)c3cc(-c4cccs4)on3)n2)cn1
InChIInChI=1S/C19H15F3N6O2S2/c1-28-10-11(9-24-28)12-8-16(19(20,21)22)26-18(25-12)32-6-4-23-17(29)13-7-14(30-27-13)15-3-2-5-31-15/h2-3,5,7-10H,4,6H2,1H3,(H,23,29)
InChIKeyUEMFAXINNKYGQO-UHFFFAOYSA-N
XLogP4.13
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 19584124) is N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is Cn1cc(-c2cc(C(F)(F)F)nc(SCCNC(=O)c3cc(-c4cccs4)on3)n2)cn1.
What is the InChIKey of N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is UEMFAXINNKYGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2S2/c1-28-10-11(9-24-28)12-8-16(19(20,21)22)26-18(25-12)32-6-4-23-17(29)13-7-14(30-27-13)15-3-2-5-31-15/h2-3,5,7-10H,4,6H2,1H3,(H,23,29).
What are the key properties of N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19584124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).