2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide

C20H17ClN6O2S — CID 23642203

IUPAC2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide
SMILESCNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIInChI=1S/C20H17ClN6O2S/c1-22-17(28)11-8-10(2-3-13(11)21)26-20(6-7-20)18(29)25-19-24-15-5-4-14-12(9-23-27-14)16(15)30-19/h2-5,8-9,26H,6-7H2,1H3,(H,22,28)(H,23,27)(H,24,25,29)
InChIKeyFVEIPMUKOTZXBA-UHFFFAOYSA-N
MW440.92 g/mol
LogP3.77
Rot. Bonds5

About 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide

2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide (PubChem CID 23642203) has the molecular formula C20H17ClN6O2S and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide
PubChem CID23642203
Molecular FormulaC20H17ClN6O2S
Molecular Weight440.92 g/mol
Exact Mass440.08
IUPAC Name2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide
SMILESCNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIInChI=1S/C20H17ClN6O2S/c1-22-17(28)11-8-10(2-3-13(11)21)26-20(6-7-20)18(29)25-19-24-15-5-4-14-12(9-23-27-14)16(15)30-19/h2-5,8-9,26H,6-7H2,1H3,(H,22,28)(H,23,27)(H,24,25,29)
InChIKeyFVEIPMUKOTZXBA-UHFFFAOYSA-N
XLogP3.77
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide?
The IUPAC name of 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide (CID 23642203) is 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide is CNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl.
What is the InChIKey of 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide?
The InChIKey is FVEIPMUKOTZXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S/c1-22-17(28)11-8-10(2-3-13(11)21)26-20(6-7-20)18(29)25-19-24-15-5-4-14-12(9-23-27-14)16(15)30-19/h2-5,8-9,26H,6-7H2,1H3,(H,22,28)(H,23,27)(H,24,25,29).
What are the key properties of 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide?
2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide has a molecular weight of 440.92 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide is sourced from PubChem (CID 23642203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).