methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate

C16H25N3O3S — CID 71874626

IUPACmethyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)CC1CSCCN1C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C16H25N3O3S/c1-11-14(12(2)18(3)17-11)5-6-15(20)19-7-8-23-10-13(19)9-16(21)22-4/h13H,5-10H2,1-4H3
InChIKeyCBFFWTUIOAGMPI-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.48
Rot. Bonds5

About methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate

methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate (PubChem CID 71874626) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate
PubChem CID71874626
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Namemethyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)CC1CSCCN1C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C16H25N3O3S/c1-11-14(12(2)18(3)17-11)5-6-15(20)19-7-8-23-10-13(19)9-16(21)22-4/h13H,5-10H2,1-4H3
InChIKeyCBFFWTUIOAGMPI-UHFFFAOYSA-N
XLogP1.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-methoxyethyl)piperidino]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone
CID 53150916
2-[4-[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210679
2-[4-[2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
CID 120520577
2-[4-[2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid
CID 120520743
N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 74235579
3-[(methylsulfonyl)methyl]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine
CID 131926660
1-(2-Methylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940358
1-[3-(1,3,5-Trimethylpyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 43355851
3-[3-(1,3,5-Trimethylpyrazol-4-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359445
Ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate
CID 46491591
Ethyl 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperidine-3-carboxylate
CID 46684233
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 51238418

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate (CID 71874626) is methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate is COC(=O)CC1CSCCN1C(=O)CCc1c(C)nn(C)c1C.
What is the InChIKey of methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate?
The InChIKey is CBFFWTUIOAGMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-11-14(12(2)18(3)17-11)5-6-15(20)19-7-8-23-10-13(19)9-16(21)22-4/h13H,5-10H2,1-4H3.
What are the key properties of methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate?
methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate has a molecular weight of 339.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate is sourced from PubChem (CID 71874626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).