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

C24H24N4O2S — CID 97446663

IUPAC(4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
SMILESCc1ccccc1-c1ccc2c(-c3ncc(C(=O)N4CCCN(C)CC4)s3)noc2c1
InChIInChI=1S/C24H24N4O2S/c1-16-6-3-4-7-18(16)17-8-9-19-20(14-17)30-26-22(19)23-25-15-21(31-23)24(29)28-11-5-10-27(2)12-13-28/h3-4,6-9,14-15H,5,10-13H2,1-2H3
InChIKeyQHNOAQSHHXYQJK-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.70
Rot. Bonds3

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

(4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone (PubChem CID 97446663) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
PubChem CID97446663
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone
SMILESCc1ccccc1-c1ccc2c(-c3ncc(C(=O)N4CCCN(C)CC4)s3)noc2c1
InChIInChI=1S/C24H24N4O2S/c1-16-6-3-4-7-18(16)17-8-9-19-20(14-17)30-26-22(19)23-25-15-21(31-23)24(29)28-11-5-10-27(2)12-13-28/h3-4,6-9,14-15H,5,10-13H2,1-2H3
InChIKeyQHNOAQSHHXYQJK-UHFFFAOYSA-N
XLogP4.70
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone (CID 97446663) is (4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone is Cc1ccccc1-c1ccc2c(-c3ncc(C(=O)N4CCCN(C)CC4)s3)noc2c1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone?
The InChIKey is QHNOAQSHHXYQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-16-6-3-4-7-18(16)17-8-9-19-20(14-17)30-26-22(19)23-25-15-21(31-23)24(29)28-11-5-10-27(2)12-13-28/h3-4,6-9,14-15H,5,10-13H2,1-2H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone has a molecular weight of 432.55 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 97446663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).