4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one

C18H23N3O2S — CID 86998561

IUPAC4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCC(=O)N1CCCCCC1c1ccncc1
InChIInChI=1S/C18H23N3O2S/c1-14-13-24-18(23)20(14)12-8-17(22)21-11-4-2-3-5-16(21)15-6-9-19-10-7-15/h6-7,9-10,13,16H,2-5,8,11-12H2,1H3
InChIKeyBOIKDEJDCAQYEU-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.15
Rot. Bonds4

About 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one

4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one (PubChem CID 86998561) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one
PubChem CID86998561
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCC(=O)N1CCCCCC1c1ccncc1
InChIInChI=1S/C18H23N3O2S/c1-14-13-24-18(23)20(14)12-8-17(22)21-11-4-2-3-5-16(21)15-6-9-19-10-7-15/h6-7,9-10,13,16H,2-5,8,11-12H2,1H3
InChIKeyBOIKDEJDCAQYEU-UHFFFAOYSA-N
XLogP3.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one with MolForge

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Related Compounds

4-methyl-3-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]-1,3-thiazol-2-one
CID 24670296
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360
1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
CID 86920444
1-[3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]quinazoline-2,4-dione
CID 24670313
3-(2-cyclohexyl-2-oxoethyl)-4-methyl-1,3-thiazol-2-one
CID 115626502
2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764276
2-(3-methoxyphenoxy)-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 94611215
1-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43171077
4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764594
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one (CID 86998561) is 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one is Cc1csc(=O)n1CCC(=O)N1CCCCCC1c1ccncc1.
What is the InChIKey of 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one?
The InChIKey is BOIKDEJDCAQYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14-13-24-18(23)20(14)12-8-17(22)21-11-4-2-3-5-16(21)15-6-9-19-10-7-15/h6-7,9-10,13,16H,2-5,8,11-12H2,1H3.
What are the key properties of 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one?
4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one has a molecular weight of 345.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-oxo-3-(2-pyridin-4-ylazepan-1-yl)propyl]-1,3-thiazol-2-one is sourced from PubChem (CID 86998561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).