1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide

C24H27N3O3S — CID 89476925

IUPAC1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)CC3)nn2-c2ccccc2)c1
InChIInChI=1S/C24H27N3O3S/c1-2-7-18-8-6-9-20(16-18)22-17-23(26-27(22)21-10-4-3-5-11-21)25-24(28)19-12-14-31(29,30)15-13-19/h3-6,8-11,16-17,19H,2,7,12-15H2,1H3,(H,25,26,28)
InChIKeyYSGCZHVAYMWUBC-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.26
Rot. Bonds6

About 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide

1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide (PubChem CID 89476925) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide
PubChem CID89476925
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)CC3)nn2-c2ccccc2)c1
InChIInChI=1S/C24H27N3O3S/c1-2-7-18-8-6-9-20(16-18)22-17-23(26-27(22)21-10-4-3-5-11-21)25-24(28)19-12-14-31(29,30)15-13-19/h3-6,8-11,16-17,19H,2,7,12-15H2,1H3,(H,25,26,28)
InChIKeyYSGCZHVAYMWUBC-UHFFFAOYSA-N
XLogP4.26
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide?
The IUPAC name of 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide (CID 89476925) is 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide is CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)CC3)nn2-c2ccccc2)c1.
What is the InChIKey of 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide?
The InChIKey is YSGCZHVAYMWUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-2-7-18-8-6-9-20(16-18)22-17-23(26-27(22)21-10-4-3-5-11-21)25-24(28)19-12-14-31(29,30)15-13-19/h3-6,8-11,16-17,19H,2,7,12-15H2,1H3,(H,25,26,28).
What are the key properties of 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide?
1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide is sourced from PubChem (CID 89476925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).