N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide

C21H27N5O5S — CID 29151701

IUPACN'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCCN2CCOCC2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C21H27N5O5S/c1-15-3-5-16(6-4-15)26-19(17-13-32(29,30)14-18(17)24-26)23-21(28)20(27)22-7-2-8-25-9-11-31-12-10-25/h3-6H,2,7-14H2,1H3,(H,22,27)(H,23,28)
InChIKeyYQRZFOHFJLSEKB-UHFFFAOYSA-N
MW461.54 g/mol
LogP0.39
Rot. Bonds6

About N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide

N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide (PubChem CID 29151701) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide
PubChem CID29151701
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC NameN'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCCN2CCOCC2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C21H27N5O5S/c1-15-3-5-16(6-4-15)26-19(17-13-32(29,30)14-18(17)24-26)23-21(28)20(27)22-7-2-8-25-9-11-31-12-10-25/h3-6H,2,7-14H2,1H3,(H,22,27)(H,23,28)
InChIKeyYQRZFOHFJLSEKB-UHFFFAOYSA-N
XLogP0.39
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide?
The IUPAC name of N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide (CID 29151701) is N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide.
What is the SMILES notation for N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide?
The canonical SMILES for N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide is Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCCN2CCOCC2)CS(=O)(=O)C3)cc1.
What is the InChIKey of N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide?
The InChIKey is YQRZFOHFJLSEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-15-3-5-16(6-4-15)26-19(17-13-32(29,30)14-18(17)24-26)23-21(28)20(27)22-7-2-8-25-9-11-31-12-10-25/h3-6H,2,7-14H2,1H3,(H,22,27)(H,23,28).
What are the key properties of N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide?
N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide has a molecular weight of 461.54 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide is sourced from PubChem (CID 29151701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).