2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide

About 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide

2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide (PubChem CID 169114467) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide.

Molecular Properties

Compound Name	2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
PubChem CID	169114467
Molecular Formula	C27H29N7O2S
Molecular Weight	515.64 g/mol
Exact Mass	515.21
IUPAC Name	2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
SMILES	C[C@H]1CC[C@H](c2ccc3sc(C45CCN(CC4)C5)nc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1
InChI	InChI=1S/C27H29N7O2S/c1-16-2-4-21(34(14-16)25(36)24(35)30-20-13-28-11-18-12-29-32-23(18)20)17-3-5-22-19(10-17)31-26(37-22)27-6-8-33(15-27)9-7-27/h3,5,10-13,16,21H,2,4,6-9,14-15H2,1H3,(H,29,32)(H,30,35)/t16-,21+/m0/s1
InChIKey	WEPKNIRYXPNGGH-HRAATJIYSA-N
XLogP	3.85
TPSA	107.11 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?

The IUPAC name of 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide (CID 169114467) is 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide.

What is the SMILES notation for 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?

The canonical SMILES for 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide is C[C@H]1CC[C@H](c2ccc3sc(C45CCN(CC4)C5)nc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1.

What is the InChIKey of 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?

The InChIKey is WEPKNIRYXPNGGH-HRAATJIYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-16-2-4-21(34(14-16)25(36)24(35)30-20-13-28-11-18-12-29-32-23(18)20)17-3-5-22-19(10-17)31-26(37-22)27-6-8-33(15-27)9-7-27/h3,5,10-13,16,21H,2,4,6-9,14-15H2,1H3,(H,29,32)(H,30,35)/t16-,21+/m0/s1.

What are the key properties of 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?

2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide has a molecular weight of 515.64 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide is sourced from PubChem (CID 169114467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).