2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide

C21H20ClN5O2S — CID 24757124

IUPAC2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccc(CC(N)=O)cc1Cl)CC2
InChIInChI=1S/C21H20ClN5O2S/c1-10(28)24-21-25-15-6-5-13-18(12-3-4-12)26-27(19(13)20(15)30-21)16-7-2-11(8-14(16)22)9-17(23)29/h2,7-8,12H,3-6,9H2,1H3,(H2,23,29)(H,24,25,28)
InChIKeyKHUHGEGHGBNMCV-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide

2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide (PubChem CID 24757124) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide.

Molecular Properties

Compound Name2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide
PubChem CID24757124
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccc(CC(N)=O)cc1Cl)CC2
InChIInChI=1S/C21H20ClN5O2S/c1-10(28)24-21-25-15-6-5-13-18(12-3-4-12)26-27(19(13)20(15)30-21)16-7-2-11(8-14(16)22)9-17(23)29/h2,7-8,12H,3-6,9H2,1H3,(H2,23,29)(H,24,25,28)
InChIKeyKHUHGEGHGBNMCV-UHFFFAOYSA-N
XLogP3.61
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265526
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 59631813
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 59631902
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
CID 87532421
N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 87627271
N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 87627788
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen
CID 157268290
5-chloro-1-(4-fluorophenyl)-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 18275262
N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide
CID 25252977
N-(2-chlorophenyl)-2-{1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrazol-4-yl}acetamide
CID 53045308
N-[1-(2-chloro-phenyl)-3-cyclopropyl-4,5-dihydro-1H-pyrazolo[3',4':3,4]-benzo[1,2-d]thiazol-7-yl]-acetamide
CID 16750156
N-[1-[4-(azetidin-1-ylmethyl)-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 16750164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide?
The IUPAC name of 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide (CID 24757124) is 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide.
What is the SMILES notation for 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide?
The canonical SMILES for 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccc(CC(N)=O)cc1Cl)CC2.
What is the InChIKey of 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide?
The InChIKey is KHUHGEGHGBNMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-10(28)24-21-25-15-6-5-13-18(12-3-4-12)26-27(19(13)20(15)30-21)16-7-2-11(8-14(16)22)9-17(23)29/h2,7-8,12H,3-6,9H2,1H3,(H2,23,29)(H,24,25,28).
What are the key properties of 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide?
2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide has a molecular weight of 441.94 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-acetamido-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-1-yl)-3-chlorophenyl]acetamide is sourced from PubChem (CID 24757124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).