N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C21H16ClN5OS — CID 58639706

IUPACN-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H16ClN5OS/c1-12(28)24-21-25-17-9-8-16-18(13-3-2-10-23-11-13)26-27(19(16)20(17)29-21)15-6-4-14(22)5-7-15/h2-7,10-11H,8-9H2,1H3,(H,24,25,28)
InChIKeyQUVPXVAMBSGUIO-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.77
Rot. Bonds3

About N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 58639706) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID58639706
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC NameN-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H16ClN5OS/c1-12(28)24-21-25-17-9-8-16-18(13-3-2-10-23-11-13)26-27(19(16)20(17)29-21)15-6-4-14(22)5-7-15/h2-7,10-11H,8-9H2,1H3,(H,24,25,28)
InChIKeyQUVPXVAMBSGUIO-UHFFFAOYSA-N
XLogP4.77
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255708
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
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide
CID 59255668
N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255604
N-[1-[4-(4-butan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255800
N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255908
N-[1-[3-(2-methylpropylsulfonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255582
benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate
CID 59255762
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-ethyl-N,N-dimethylbenzamide
CID 24860248
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide
CID 59255663

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58639706) is N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is QUVPXVAMBSGUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5OS/c1-12(28)24-21-25-17-9-8-16-18(13-3-2-10-23-11-13)26-27(19(16)20(17)29-21)15-6-4-14(22)5-7-15/h2-7,10-11H,8-9H2,1H3,(H,24,25,28).
What are the key properties of N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 421.91 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 58639706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).