N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide

C24H29N3O4S — CID 25478340

IUPACN-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1ccc(-c2ccccc2)o1
InChIInChI=1S/C24H29N3O4S/c1-17-22(18(2)27(25-17)20-13-14-32(29,30)16-20)15-26(3)24(28)12-10-21-9-11-23(31-21)19-7-5-4-6-8-19/h4-9,11,20H,10,12-16H2,1-3H3/t20-/m0/s1
InChIKeyYPSXUHGAEDSYJY-FQEVSTJZSA-N
MW455.58 g/mol
LogP3.71
Rot. Bonds7

About N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide

N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide (PubChem CID 25478340) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide.

Molecular Properties

Compound NameN-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide
PubChem CID25478340
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1ccc(-c2ccccc2)o1
InChIInChI=1S/C24H29N3O4S/c1-17-22(18(2)27(25-17)20-13-14-32(29,30)16-20)15-26(3)24(28)12-10-21-9-11-23(31-21)19-7-5-4-6-8-19/h4-9,11,20H,10,12-16H2,1-3H3/t20-/m0/s1
InChIKeyYPSXUHGAEDSYJY-FQEVSTJZSA-N
XLogP3.71
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-[5-(2-fluorophenyl)furan-2-yl]-N-methylpropanamide
CID 40891377
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-[5-(2-fluorophenyl)furan-2-yl]-N-methylpropanamide
CID 40891378
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 31490077
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-phenylphenoxy)acetamide
CID 41013494
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-indol-1-yl-N-methylpropanamide
CID 41024327
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 31547763
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide?
The IUPAC name of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide (CID 25478340) is N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide.
What is the SMILES notation for N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide?
The canonical SMILES for N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1ccc(-c2ccccc2)o1.
What is the InChIKey of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide?
The InChIKey is YPSXUHGAEDSYJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-17-22(18(2)27(25-17)20-13-14-32(29,30)16-20)15-26(3)24(28)12-10-21-9-11-23(31-21)19-7-5-4-6-8-19/h4-9,11,20H,10,12-16H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide?
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide has a molecular weight of 455.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(5-phenylfuran-2-yl)propanamide is sourced from PubChem (CID 25478340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).