6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one

C23H24FN3O2S — CID 18002817

IUPAC6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3CN=C(CN4CCC(Cc5ccc(F)cc5)CC4)S3)cc2o1
InChIInChI=1S/C23H24FN3O2S/c24-18-4-1-15(2-5-18)11-16-7-9-27(10-8-16)14-22-25-13-21(30-22)17-3-6-19-20(12-17)29-23(28)26-19/h1-6,12,16,21H,7-11,13-14H2,(H,26,28)
InChIKeyKSWXQMJZIPVXJD-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.40
Rot. Bonds5

About 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one

6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 18002817) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID18002817
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3CN=C(CN4CCC(Cc5ccc(F)cc5)CC4)S3)cc2o1
InChIInChI=1S/C23H24FN3O2S/c24-18-4-1-15(2-5-18)11-16-7-9-27(10-8-16)14-22-25-13-21(30-22)17-3-6-19-20(12-17)29-23(28)26-19/h1-6,12,16,21H,7-11,13-14H2,(H,26,28)
InChIKeyKSWXQMJZIPVXJD-UHFFFAOYSA-N
XLogP4.40
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 18002817) is 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C3CN=C(CN4CCC(Cc5ccc(F)cc5)CC4)S3)cc2o1.
What is the InChIKey of 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KSWXQMJZIPVXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c24-18-4-1-15(2-5-18)11-16-7-9-27(10-8-16)14-22-25-13-21(30-22)17-3-6-19-20(12-17)29-23(28)26-19/h1-6,12,16,21H,7-11,13-14H2,(H,26,28).
What are the key properties of 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 425.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 18002817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).