1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one

C23H32N2O4S — CID 127248972

IUPAC1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(OCc2sc(C3(O)CCCN(C(=O)C(C)(C)C)CC3)nc2C)cc1
InChIInChI=1S/C23H32N2O4S/c1-16-19(15-29-18-9-7-17(28-5)8-10-18)30-20(24-16)23(27)11-6-13-25(14-12-23)21(26)22(2,3)4/h7-10,27H,6,11-15H2,1-5H3
InChIKeyBKYWOJZZJCGEDX-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.29
Rot. Bonds5

About 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 127248972) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID127248972
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(OCc2sc(C3(O)CCCN(C(=O)C(C)(C)C)CC3)nc2C)cc1
InChIInChI=1S/C23H32N2O4S/c1-16-19(15-29-18-9-7-17(28-5)8-10-18)30-20(24-16)23(27)11-6-13-25(14-12-23)21(26)22(2,3)4/h7-10,27H,6,11-15H2,1-5H3
InChIKeyBKYWOJZZJCGEDX-UHFFFAOYSA-N
XLogP4.29
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one (CID 127248972) is 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(OCc2sc(C3(O)CCCN(C(=O)C(C)(C)C)CC3)nc2C)cc1.
What is the InChIKey of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BKYWOJZZJCGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-16-19(15-29-18-9-7-17(28-5)8-10-18)30-20(24-16)23(27)11-6-13-25(14-12-23)21(26)22(2,3)4/h7-10,27H,6,11-15H2,1-5H3.
What are the key properties of 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 432.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 127248972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).