6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole

C19H18FN5OS — CID 171998463

IUPAC6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCc1csc2c(N3CCN(Cc4noc5cc(F)ccc45)CC3)ncnc12
InChIInChI=1S/C19H18FN5OS/c1-12-10-27-18-17(12)21-11-22-19(18)25-6-4-24(5-7-25)9-15-14-3-2-13(20)8-16(14)26-23-15/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyDTXWULWURYIJNH-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.60
Rot. Bonds3

About 6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole

6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole (PubChem CID 171998463) has the molecular formula C19H18FN5OS and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
PubChem CID171998463
Molecular FormulaC19H18FN5OS
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC Name6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCc1csc2c(N3CCN(Cc4noc5cc(F)ccc45)CC3)ncnc12
InChIInChI=1S/C19H18FN5OS/c1-12-10-27-18-17(12)21-11-22-19(18)25-6-4-24(5-7-25)9-15-14-3-2-13(20)8-16(14)26-23-15/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyDTXWULWURYIJNH-UHFFFAOYSA-N
XLogP3.60
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.60
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-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole (CID 171998463) is 6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole is Cc1csc2c(N3CCN(Cc4noc5cc(F)ccc45)CC3)ncnc12.
What is the InChIKey of 6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The InChIKey is DTXWULWURYIJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5OS/c1-12-10-27-18-17(12)21-11-22-19(18)25-6-4-24(5-7-25)9-15-14-3-2-13(20)8-16(14)26-23-15/h2-3,8,10-11H,4-7,9H2,1H3.
What are the key properties of 6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole has a molecular weight of 383.45 g/mol, XLogP of 3.60, 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-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 171998463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).