6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole

C18H16FN5OS — CID 171998313

IUPAC6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole
SMILESFc1ccc2c(CN3CCN(c4ncnc5ccsc45)CC3)noc2c1
InChIInChI=1S/C18H16FN5OS/c19-12-1-2-13-15(22-25-16(13)9-12)10-23-4-6-24(7-5-23)18-17-14(3-8-26-17)20-11-21-18/h1-3,8-9,11H,4-7,10H2
InChIKeyJSKPRJZYOXPYHE-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.29
Rot. Bonds3

About 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole

6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole (PubChem CID 171998313) has the molecular formula C18H16FN5OS and a molecular weight of 369.43 g/mol. Its IUPAC name is 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole
PubChem CID171998313
Molecular FormulaC18H16FN5OS
Molecular Weight369.43 g/mol
Exact Mass369.11
IUPAC Name6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole
SMILESFc1ccc2c(CN3CCN(c4ncnc5ccsc45)CC3)noc2c1
InChIInChI=1S/C18H16FN5OS/c19-12-1-2-13-15(22-25-16(13)9-12)10-23-4-6-24(7-5-23)18-17-14(3-8-26-17)20-11-21-18/h1-3,8-9,11H,4-7,10H2
InChIKeyJSKPRJZYOXPYHE-UHFFFAOYSA-N
XLogP3.29
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole (CID 171998313) is 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole is Fc1ccc2c(CN3CCN(c4ncnc5ccsc45)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole?
The InChIKey is JSKPRJZYOXPYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5OS/c19-12-1-2-13-15(22-25-16(13)9-12)10-23-4-6-24(7-5-23)18-17-14(3-8-26-17)20-11-21-18/h1-3,8-9,11H,4-7,10H2.
What are the key properties of 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole?
6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole has a molecular weight of 369.43 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole is sourced from PubChem (CID 171998313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).