2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole

C16H22FN5S — CID 122134050

IUPAC2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCCc1nc(CN2CCN(c3ncnc(CC)c3F)CC2)cs1
InChIInChI=1S/C16H22FN5S/c1-3-13-15(17)16(19-11-18-13)22-7-5-21(6-8-22)9-12-10-23-14(4-2)20-12/h10-11H,3-9H2,1-2H3
InChIKeyQOFUTUKQCJBEAP-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.52
Rot. Bonds5

About 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole

2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 122134050) has the molecular formula C16H22FN5S and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID122134050
Molecular FormulaC16H22FN5S
Molecular Weight335.45 g/mol
Exact Mass335.16
IUPAC Name2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCCc1nc(CN2CCN(c3ncnc(CC)c3F)CC2)cs1
InChIInChI=1S/C16H22FN5S/c1-3-13-15(17)16(19-11-18-13)22-7-5-21(6-8-22)9-12-10-23-14(4-2)20-12/h10-11H,3-9H2,1-2H3
InChIKeyQOFUTUKQCJBEAP-UHFFFAOYSA-N
XLogP2.52
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole (CID 122134050) is 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole is CCc1nc(CN2CCN(c3ncnc(CC)c3F)CC2)cs1.
What is the InChIKey of 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is QOFUTUKQCJBEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5S/c1-3-13-15(17)16(19-11-18-13)22-7-5-21(6-8-22)9-12-10-23-14(4-2)20-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole?
2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 335.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 122134050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).