[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C23H21FN4O2S — CID 97446674

IUPAC[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)CC1
InChIInChI=1S/C23H21FN4O2S/c1-27-9-2-10-28(12-11-27)23(29)20-14-25-22(31-20)21-18-8-5-16(13-19(18)30-26-21)15-3-6-17(24)7-4-15/h3-8,13-14H,2,9-12H2,1H3
InChIKeyOKCHBVJRSLNTOH-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.54
Rot. Bonds3

About [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 97446674) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID97446674
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)CC1
InChIInChI=1S/C23H21FN4O2S/c1-27-9-2-10-28(12-11-27)23(29)20-14-25-22(31-20)21-18-8-5-16(13-19(18)30-26-21)15-3-6-17(24)7-4-15/h3-8,13-14H,2,9-12H2,1H3
InChIKeyOKCHBVJRSLNTOH-UHFFFAOYSA-N
XLogP4.54
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 97446674) is [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)CC1.
What is the InChIKey of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is OKCHBVJRSLNTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-27-9-2-10-28(12-11-27)23(29)20-14-25-22(31-20)21-18-8-5-16(13-19(18)30-26-21)15-3-6-17(24)7-4-15/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 436.51 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 97446674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).