N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide

C23H27FN4O4S — CID 43043304

IUPACN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
SMILESCC(C)(C)c1cc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H27FN4O4S/c1-23(2,3)19-12-20(28(27-19)17-10-11-33(30,31)14-17)26-21(29)8-9-22-25-13-18(32-22)15-4-6-16(24)7-5-15/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,26,29)
InChIKeyGSOVDHMMAHXBFQ-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.91
Rot. Bonds6

About N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide

N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 43043304) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
PubChem CID43043304
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
SMILESCC(C)(C)c1cc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H27FN4O4S/c1-23(2,3)19-12-20(28(27-19)17-10-11-33(30,31)14-17)26-21(29)8-9-22-25-13-18(32-22)15-4-6-16(24)7-5-15/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,26,29)
InChIKeyGSOVDHMMAHXBFQ-UHFFFAOYSA-N
XLogP3.91
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
CID 18158700
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide
CID 33365211
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 97344962
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 43042301
1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea
CID 97186468
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 51929356
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide?
The IUPAC name of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide (CID 43043304) is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide.
What is the SMILES notation for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide?
The canonical SMILES for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide is CC(C)(C)c1cc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide?
The InChIKey is GSOVDHMMAHXBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-23(2,3)19-12-20(28(27-19)17-10-11-33(30,31)14-17)26-21(29)8-9-22-25-13-18(32-22)15-4-6-16(24)7-5-15/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,26,29).
What are the key properties of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide?
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 474.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 43043304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).