N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C22H25N5OS — CID 58265573

IUPACN-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESC=C(C)Cn1nc(-c2ccc(CCC)nc2)c2c1-c1sc(NC(C)=O)nc1CC2
InChIInChI=1S/C22H25N5OS/c1-5-6-16-8-7-15(11-23-16)19-17-9-10-18-21(29-22(25-18)24-14(4)28)20(17)27(26-19)12-13(2)3/h7-8,11H,2,5-6,9-10,12H2,1,3-4H3,(H,24,25,28)
InChIKeyVWKCOKXQCQMFSB-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.65
Rot. Bonds6

About N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 58265573) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID58265573
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESC=C(C)Cn1nc(-c2ccc(CCC)nc2)c2c1-c1sc(NC(C)=O)nc1CC2
InChIInChI=1S/C22H25N5OS/c1-5-6-16-8-7-15(11-23-16)19-17-9-10-18-21(29-22(25-18)24-14(4)28)20(17)27(26-19)12-13(2)3/h7-8,11H,2,5-6,9-10,12H2,1,3-4H3,(H,24,25,28)
InChIKeyVWKCOKXQCQMFSB-UHFFFAOYSA-N
XLogP4.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
Ihmt-trk-284
CID 156760472
6-Phenyl-4,5-dihydropyrazolo[4,3-e][1,3]benzothiazol-2-amine
CID 712700
N-(6-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 44225402
N-(pyridin-2-yl)-5,6-dihydro-4H-thiazolo[4,5-e]indazol-2-amine
CID 46700737
N-(6-methylpyridin-2-yl)-5,6-dihydro-4H-thiazolo[4,5-e]indazol-2-amine
CID 46836497
N-pyrimidin-2-yl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 46836714
N-(5-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 53387723
N-(4,6-dimethyl-2-pyridinyl)-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 53387724
n-(6-(4-Methyl-3-pyridinyl)-1,3-benzothiazol-2-yl)acetamide
CID 57584941
N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 58290044
3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide
CID 58532021

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58265573) is N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is C=C(C)Cn1nc(-c2ccc(CCC)nc2)c2c1-c1sc(NC(C)=O)nc1CC2.
What is the InChIKey of N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is VWKCOKXQCQMFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-5-6-16-8-7-15(11-23-16)19-17-9-10-18-21(29-22(25-18)24-14(4)28)20(17)27(26-19)12-13(2)3/h7-8,11H,2,5-6,9-10,12H2,1,3-4H3,(H,24,25,28).
What are the key properties of N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylprop-2-enyl)-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 58265573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).