[2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C42H39F3N10O3S4 — CID 132259634

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1=CC(=NO1)CSC2=C(C=CC=N2)C(=O)N3CCN(CC3)C4=C5C=CSC5=NC=N4.C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C(=O)C3=CC=CC=C3SCC4=CSC=N4
InChIInChI=1S/C21H19F3N4OS2.C21H20N6O2S2/c22-21(23,24)15-5-6-19(25-11-15)27-7-9-28(10-8-27)20(29)17-3-1-2-4-18(17)31-13-16-12-30-14-26-16;1-14-11-15(25-29-14)12-31-20-17(3-2-5-22-20)21(28)27-8-6-26(7-9-27)18-16-4-10-30-19(16)24-13-23-18/h1-6,11-12,14H,7-10,13H2;2-5,10-11,13H,6-9,12H2,1H3
InChIKeyRNUNDYUQCYFBML-UHFFFAOYSA-N
MW917.10 g/mol
LogP—
Rot. Bonds10

About [2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 132259634) has the molecular formula C42H39F3N10O3S4 and a molecular weight of 917.10 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID132259634
Molecular FormulaC42H39F3N10O3S4
Molecular Weight917.10 g/mol
Exact Mass916.20
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1=CC(=NO1)CSC2=C(C=CC=N2)C(=O)N3CCN(CC3)C4=C5C=CSC5=NC=N4.C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C(=O)C3=CC=CC=C3SCC4=CSC=N4
InChIInChI=1S/C21H19F3N4OS2.C21H20N6O2S2/c22-21(23,24)15-5-6-19(25-11-15)27-7-9-28(10-8-27)20(29)17-3-1-2-4-18(17)31-13-16-12-30-14-26-16;1-14-11-15(25-29-14)12-31-20-17(3-2-5-22-20)21(28)27-8-6-26(7-9-27)18-16-4-10-30-19(16)24-13-23-18/h1-6,11-12,14H,7-10,13H2;2-5,10-11,13H,6-9,12H2,1H3
InChIKeyRNUNDYUQCYFBML-UHFFFAOYSA-N
XLogP—
TPSA245.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms62
Complexity1230

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze [2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 132259634) is [2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC1=CC(=NO1)CSC2=C(C=CC=N2)C(=O)N3CCN(CC3)C4=C5C=CSC5=NC=N4.C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C(=O)C3=CC=CC=C3SCC4=CSC=N4.
What is the InChIKey of [2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is RNUNDYUQCYFBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS2.C21H20N6O2S2/c22-21(23,24)15-5-6-19(25-11-15)27-7-9-28(10-8-27)20(29)17-3-1-2-4-18(17)31-13-16-12-30-14-26-16;1-14-11-15(25-29-14)12-31-20-17(3-2-5-22-20)21(28)27-8-6-26(7-9-27)18-16-4-10-30-19(16)24-13-23-18/h1-6,11-12,14H,7-10,13H2;2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of [2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 917.10 g/mol, XLogP of not available, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-Methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 132259634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).