1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one

C21H25N5O4S — CID 137282129

IUPAC1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESO=c1[nH]ccc2c1c(Nc1ccc3c(c1)CN(CCO)S3(=O)=O)nn2C1CCCCC1
InChIInChI=1S/C21H25N5O4S/c27-11-10-25-13-14-12-15(6-7-18(14)31(25,29)30)23-20-19-17(8-9-22-21(19)28)26(24-20)16-4-2-1-3-5-16/h6-9,12,16,27H,1-5,10-11,13H2,(H,22,28)(H,23,24)
InChIKeyZUMBQFWIYJAQTP-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.47
Rot. Bonds5

About 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one

1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137282129) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID137282129
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESO=c1[nH]ccc2c1c(Nc1ccc3c(c1)CN(CCO)S3(=O)=O)nn2C1CCCCC1
InChIInChI=1S/C21H25N5O4S/c27-11-10-25-13-14-12-15(6-7-18(14)31(25,29)30)23-20-19-17(8-9-22-21(19)28)26(24-20)16-4-2-1-3-5-16/h6-9,12,16,27H,1-5,10-11,13H2,(H,22,28)(H,23,24)
InChIKeyZUMBQFWIYJAQTP-UHFFFAOYSA-N
XLogP2.47
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137282129) is 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one is O=c1[nH]ccc2c1c(Nc1ccc3c(c1)CN(CCO)S3(=O)=O)nn2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is ZUMBQFWIYJAQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c27-11-10-25-13-14-12-15(6-7-18(14)31(25,29)30)23-20-19-17(8-9-22-21(19)28)26(24-20)16-4-2-1-3-5-16/h6-9,12,16,27H,1-5,10-11,13H2,(H,22,28)(H,23,24).
What are the key properties of 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one?
1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 443.53 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137282129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).