5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one

C18H24N2O3S — CID 110830828

IUPAC5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one
SMILESCOc1ccc(-c2[nH]c(=O)sc2CN2CCCCCC2)cc1OC
InChIInChI=1S/C18H24N2O3S/c1-22-14-8-7-13(11-15(14)23-2)17-16(24-18(21)19-17)12-20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,21)
InChIKeyHSHVQYZMKMNDBI-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.50
Rot. Bonds5

About 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one

5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one (PubChem CID 110830828) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one
PubChem CID110830828
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one
SMILESCOc1ccc(-c2[nH]c(=O)sc2CN2CCCCCC2)cc1OC
InChIInChI=1S/C18H24N2O3S/c1-22-14-8-7-13(11-15(14)23-2)17-16(24-18(21)19-17)12-20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,21)
InChIKeyHSHVQYZMKMNDBI-UHFFFAOYSA-N
XLogP3.50
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-dimethylphenyl)-5-(piperidin-1-ylmethyl)-3H-1,3-thiazol-2-one
CID 110830797
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916156
3-(3,4-dimethoxyphenyl)-4-piperidin-1-yl-1H-pyridazin-6-one
CID 10852827
methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456966
6,7-dimethoxy-3-[4-(piperidin-1-ylmethyl)phenyl]chromen-4-one
CID 141111806
9-methoxy-2-(piperidin-1-ylmethyl)-4H-[1,3]thiazolo[5,4-c]isoquinolin-5-one
CID 58016065
2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552184
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]propan-2-amine
CID 117411192
4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one?
The IUPAC name of 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one (CID 110830828) is 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one is COc1ccc(-c2[nH]c(=O)sc2CN2CCCCCC2)cc1OC.
What is the InChIKey of 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one?
The InChIKey is HSHVQYZMKMNDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-22-14-8-7-13(11-15(14)23-2)17-16(24-18(21)19-17)12-20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,21).
What are the key properties of 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one?
5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one has a molecular weight of 348.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-one is sourced from PubChem (CID 110830828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).