N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide

C21H28N4O3S — CID 20956811

IUPACN-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide
SMILESCCOCCCNC(=O)CCC(=O)N1CCSc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C21H28N4O3S/c1-3-28-14-7-12-22-18(26)10-11-19(27)24-13-15-29-21-20(24)16(2)23-25(21)17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,22,26)
InChIKeyOZCBFCIVBVVFPT-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.94
Rot. Bonds9

About N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide

N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide (PubChem CID 20956811) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide
PubChem CID20956811
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide
SMILESCCOCCCNC(=O)CCC(=O)N1CCSc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C21H28N4O3S/c1-3-28-14-7-12-22-18(26)10-11-19(27)24-13-15-29-21-20(24)16(2)23-25(21)17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,22,26)
InChIKeyOZCBFCIVBVVFPT-UHFFFAOYSA-N
XLogP2.94
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 45106895
4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide
CID 92707692
N-(3-ethoxypropyl)-5-methyl-2-phenylpyrazole-3-carboxamide
CID 5309119
1-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871295
3-cyclopropyl-N-(3-ethoxypropyl)-1-phenylpyrazole-5-carboxamide
CID 9406513
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 56559616
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19324836
N-(2-ethoxyethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 75461604
N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide
CID 20947816
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide
CID 56567089
N-(3-ethoxypropyl)-2-(2-phenylethylamino)acetamide
CID 3226837
1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 46358028

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide (CID 20956811) is N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide is CCOCCCNC(=O)CCC(=O)N1CCSc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide?
The InChIKey is OZCBFCIVBVVFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-3-28-14-7-12-22-18(26)10-11-19(27)24-13-15-29-21-20(24)16(2)23-25(21)17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,22,26).
What are the key properties of N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide?
N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide has a molecular weight of 416.55 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 20956811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).