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

C21H20N6O6S — CID 137169229

IUPAC2-[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
SMILESN#C[C@H]1CCOC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CC(=O)O)S3(=O)=O)c2c(=O)[nH]ccc21
InChIInChI=1S/C21H20N6O6S/c22-8-12-4-6-33-11-16(12)27-15-3-5-23-21(30)19(15)20(25-27)24-14-1-2-17-13(7-14)9-26(10-18(28)29)34(17,31)32/h1-3,5,7,12,16H,4,6,9-11H2,(H,23,30)(H,24,25)(H,28,29)/t12-,16+/m1/s1
InChIKeyXGMPGXSVSOODFW-WBMJQRKESA-N
MW484.49 g/mol
LogP1.16
Rot. Bonds5

About 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

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 (PubChem CID 137169229) has the molecular formula C21H20N6O6S and a molecular weight of 484.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137169229
Molecular FormulaC21H20N6O6S
Molecular Weight484.49 g/mol
Exact Mass484.12
IUPAC Name2-[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
SMILESN#C[C@H]1CCOC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CC(=O)O)S3(=O)=O)c2c(=O)[nH]ccc21
InChIInChI=1S/C21H20N6O6S/c22-8-12-4-6-33-11-16(12)27-15-3-5-23-21(30)19(15)20(25-27)24-14-1-2-17-13(7-14)9-26(10-18(28)29)34(17,31)32/h1-3,5,7,12,16H,4,6,9-11H2,(H,23,30)(H,24,25)(H,28,29)/t12-,16+/m1/s1
InChIKeyXGMPGXSVSOODFW-WBMJQRKESA-N
XLogP1.16
TPSA170.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
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
(3R)-3-(3-anilino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)oxane-4-carbonitrile
CID 137298327
5-[[1-(4-cyanooxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-hydroxybenzamide
CID 136639020
(3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298368
(3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137169235
(3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298380
(3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298354
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#C[C@H]1CCOC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CC(=O)O)S3(=O)=O)c2c(=O)[nH]ccc21.
What is the InChIKey of 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?
The InChIKey is XGMPGXSVSOODFW-WBMJQRKESA-N. The full InChI is InChI=1S/C21H20N6O6S/c22-8-12-4-6-33-11-16(12)27-15-3-5-23-21(30)19(15)20(25-27)24-14-1-2-17-13(7-14)9-26(10-18(28)29)34(17,31)32/h1-3,5,7,12,16H,4,6,9-11H2,(H,23,30)(H,24,25)(H,28,29)/t12-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.49 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137169229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).