2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide

C25H25N7O3S — CID 169115480

IUPAC2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc3cn[nH]c23)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C)CC1
InChIInChI=1S/C25H25N7O3S/c1-14-11-32(23(34)22(33)29-18-10-26-8-16-9-28-30-21(16)18)19(12-31(14)24(35)25(2)5-6-25)15-3-4-20-17(7-15)27-13-36-20/h3-4,7-10,13-14,19H,5-6,11-12H2,1-2H3,(H,28,30)(H,29,33)/t14-,19-/m1/s1
InChIKeyAYKNQBVFKAIMCH-AUUYWEPGSA-N
MW503.59 g/mol
LogP3.11
Rot. Bonds3

About 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide

2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide (PubChem CID 169115480) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
PubChem CID169115480
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc3cn[nH]c23)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C)CC1
InChIInChI=1S/C25H25N7O3S/c1-14-11-32(23(34)22(33)29-18-10-26-8-16-9-28-30-21(16)18)19(12-31(14)24(35)25(2)5-6-25)15-3-4-20-17(7-15)27-13-36-20/h3-4,7-10,13-14,19H,5-6,11-12H2,1-2H3,(H,28,30)(H,29,33)/t14-,19-/m1/s1
InChIKeyAYKNQBVFKAIMCH-AUUYWEPGSA-N
XLogP3.11
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?
The IUPAC name of 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide (CID 169115480) is 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide.
What is the SMILES notation for 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?
The canonical SMILES for 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide is C[C@@H]1CN(C(=O)C(=O)Nc2cncc3cn[nH]c23)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C)CC1.
What is the InChIKey of 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?
The InChIKey is AYKNQBVFKAIMCH-AUUYWEPGSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-14-11-32(23(34)22(33)29-18-10-26-8-16-9-28-30-21(16)18)19(12-31(14)24(35)25(2)5-6-25)15-3-4-20-17(7-15)27-13-36-20/h3-4,7-10,13-14,19H,5-6,11-12H2,1-2H3,(H,28,30)(H,29,33)/t14-,19-/m1/s1.
What are the key properties of 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?
2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide has a molecular weight of 503.59 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide is sourced from PubChem (CID 169115480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).