3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one

C25H30N6O4S — CID 140742494

IUPAC3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILES[C-]#[N+][C@H]1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CC(C)(C)CO)S3(=O)=O)c2c(=O)[nH]ccc21
InChIInChI=1S/C25H30N6O4S/c1-25(2,15-32)14-30-13-16-12-17(8-9-21(16)36(30,34)35)28-23-22-20(10-11-27-24(22)33)31(29-23)19-7-5-4-6-18(19)26-3/h8-12,18-19,32H,4-7,13-15H2,1-2H3,(H,27,33)(H,28,29)/t18-,19-/m0/s1
InChIKeyXPAHDKHEHDTBDY-OALUTQOASA-N
MW510.62 g/mol
LogP3.39
Rot. Bonds6

About 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one

3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 140742494) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID140742494
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILES[C-]#[N+][C@H]1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CC(C)(C)CO)S3(=O)=O)c2c(=O)[nH]ccc21
InChIInChI=1S/C25H30N6O4S/c1-25(2,15-32)14-30-13-16-12-17(8-9-21(16)36(30,34)35)28-23-22-20(10-11-27-24(22)33)31(29-23)19-7-5-4-6-18(19)26-3/h8-12,18-19,32H,4-7,13-15H2,1-2H3,(H,27,33)(H,28,29)/t18-,19-/m0/s1
InChIKeyXPAHDKHEHDTBDY-OALUTQOASA-N
XLogP3.39
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 140742494) is 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one is [C-]#[N+][C@H]1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CC(C)(C)CO)S3(=O)=O)c2c(=O)[nH]ccc21.
What is the InChIKey of 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is XPAHDKHEHDTBDY-OALUTQOASA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-25(2,15-32)14-30-13-16-12-17(8-9-21(16)36(30,34)35)28-23-22-20(10-11-27-24(22)33)31(29-23)19-7-5-4-6-18(19)26-3/h8-12,18-19,32H,4-7,13-15H2,1-2H3,(H,27,33)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one?
3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 510.62 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 140742494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).