tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate

C21H23N5O3S — CID 59006559

IUPACtert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(NC(=O)OC(C)(C)C)nn1-c1ccccc1)CC2
InChIInChI=1S/C21H23N5O3S/c1-12(27)22-19-23-15-11-10-14-16(17(15)30-19)26(13-8-6-5-7-9-13)25-18(14)24-20(28)29-21(2,3)4/h5-9H,10-11H2,1-4H3,(H,22,23,27)(H,24,25,28)
InChIKeyUXXSXAQDJKJAGF-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate

tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate (PubChem CID 59006559) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate
PubChem CID59006559
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Nametert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(NC(=O)OC(C)(C)C)nn1-c1ccccc1)CC2
InChIInChI=1S/C21H23N5O3S/c1-12(27)22-19-23-15-11-10-14-16(17(15)30-19)26(13-8-6-5-7-9-13)25-18(14)24-20(28)29-21(2,3)4/h5-9H,10-11H2,1-4H3,(H,22,23,27)(H,24,25,28)
InChIKeyUXXSXAQDJKJAGF-UHFFFAOYSA-N
XLogP4.40
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethenyl (3Z)-7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazole-3-carbohydrazonate
CID 172940172
N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58639706
benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate
CID 59255762
2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide
CID 59255972
N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 87688871
N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 87503105
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
tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate
CID 23635504
12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide
CID 58256643
N-[1-(2-methyl-1,3-dihydroisoindol-5-yl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59703241
N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 87688270
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate (CID 59006559) is tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate is CC(=O)Nc1nc2c(s1)-c1c(c(NC(=O)OC(C)(C)C)nn1-c1ccccc1)CC2.
What is the InChIKey of tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate?
The InChIKey is UXXSXAQDJKJAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-12(27)22-19-23-15-11-10-14-16(17(15)30-19)26(13-8-6-5-7-9-13)25-18(14)24-20(28)29-21(2,3)4/h5-9H,10-11H2,1-4H3,(H,22,23,27)(H,24,25,28).
What are the key properties of tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate?
tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate has a molecular weight of 425.51 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-acetamido-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-3-yl)carbamate is sourced from PubChem (CID 59006559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).