(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C22H24N6O4S — CID 137217771

IUPAC(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CCO)S3(=O)=O)c2c(=O)[nH]ccc21
InChIInChI=1S/C22H24N6O4S/c23-12-14-3-1-2-4-17(14)28-18-7-8-24-22(30)20(18)21(26-28)25-16-5-6-19-15(11-16)13-27(9-10-29)33(19,31)32/h5-8,11,14,17,29H,1-4,9-10,13H2,(H,24,30)(H,25,26)/t14?,17-/m0/s1
InChIKeyIQHOHUNVNFQWEI-JRZJBTRGSA-N
MW468.54 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 137217771) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID137217771
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CCO)S3(=O)=O)c2c(=O)[nH]ccc21
InChIInChI=1S/C22H24N6O4S/c23-12-14-3-1-2-4-17(14)28-18-7-8-24-22(30)20(18)21(26-28)25-16-5-6-19-15(11-16)13-27(9-10-29)33(19,31)32/h5-8,11,14,17,29H,1-4,9-10,13H2,(H,24,30)(H,25,26)/t14?,17-/m0/s1
InChIKeyIQHOHUNVNFQWEI-JRZJBTRGSA-N
XLogP2.22
TPSA144.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

cis-(1S,2S)-2-[3-[[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950712
cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950713
(2S)-2-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217791
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
2-[5-[[1-[(3R,4S)-4-cyanooxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]acetic acid
CID 137169229
(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298323
2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089791
2-[3-[(1,1-dihydroxy-2,3-dimethyl-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089792
tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
CID 137089698
tert-butyl 4-[5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
CID 137026602
2-[3-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137060932
cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 137217771) is (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#CC1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CCO)S3(=O)=O)c2c(=O)[nH]ccc21.
What is the InChIKey of (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is IQHOHUNVNFQWEI-JRZJBTRGSA-N. The full InChI is InChI=1S/C22H24N6O4S/c23-12-14-3-1-2-4-17(14)28-18-7-8-24-22(30)20(18)21(26-28)25-16-5-6-19-15(11-16)13-27(9-10-29)33(19,31)32/h5-8,11,14,17,29H,1-4,9-10,13H2,(H,24,30)(H,25,26)/t14?,17-/m0/s1.
What are the key properties of (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 468.54 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 137217771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).