N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide

C23H22N6O2S — CID 143862016

IUPACN-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide
SMILESCc1ccc(-c2nn(-c3ccc(CN)cc3)c3c2CCc2nc(NC(=O)CO)sc2-3)cn1
InChIInChI=1S/C23H22N6O2S/c1-13-2-5-15(11-25-13)20-17-8-9-18-22(32-23(26-18)27-19(31)12-30)21(17)29(28-20)16-6-3-14(10-24)4-7-16/h2-7,11,30H,8-10,12,24H2,1H3,(H,26,27,31)
InChIKeyQLGWXMFKGABZQW-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.85
Rot. Bonds5

About N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide

N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide (PubChem CID 143862016) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide
PubChem CID143862016
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide
SMILESCc1ccc(-c2nn(-c3ccc(CN)cc3)c3c2CCc2nc(NC(=O)CO)sc2-3)cn1
InChIInChI=1S/C23H22N6O2S/c1-13-2-5-15(11-25-13)20-17-8-9-18-22(32-23(26-18)27-19(31)12-30)21(17)29(28-20)16-6-3-14(10-24)4-7-16/h2-7,11,30H,8-10,12,24H2,1H3,(H,26,27,31)
InChIKeyQLGWXMFKGABZQW-UHFFFAOYSA-N
XLogP2.85
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol
CID 143862060
3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
CID 58265560
4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid
CID 58265711
2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
CID 89148879
1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea
CID 88574837
N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-piperazin-1-ylacetamide
CID 143862056
N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 87688871
2-imidazol-1-yl-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265734
N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59703232
N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58639706
N-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255708
N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
CID 147574206

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide?
The IUPAC name of N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide (CID 143862016) is N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide is Cc1ccc(-c2nn(-c3ccc(CN)cc3)c3c2CCc2nc(NC(=O)CO)sc2-3)cn1.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide?
The InChIKey is QLGWXMFKGABZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-13-2-5-15(11-25-13)20-17-8-9-18-22(32-23(26-18)27-19(31)12-30)21(17)29(28-20)16-6-3-14(10-24)4-7-16/h2-7,11,30H,8-10,12,24H2,1H3,(H,26,27,31).
What are the key properties of N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide?
N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide has a molecular weight of 446.54 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-hydroxyacetamide is sourced from PubChem (CID 143862016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).