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

C27H31N7O3S — CID 169114176

IUPAC2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4(O)CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1
InChIInChI=1S/C27H31N7O3S/c1-16-3-5-21(34(15-16)25(36)24(35)30-20-14-28-12-18-13-29-32-23(18)20)17-4-6-22-19(11-17)31-26(38-22)27(37)7-9-33(2)10-8-27/h4,6,11-14,16,21,37H,3,5,7-10,15H2,1-2H3,(H,29,32)(H,30,35)/t16-,21+/m0/s1
InChIKeyYHCBCATZIRBUHR-HRAATJIYSA-N
MW533.66 g/mol
LogP3.42
Rot. Bonds3

About 2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-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-(4-hydroxy-1-methylpiperidin-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 169114176) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-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 Name2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
PubChem CID169114176
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Name2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4(O)CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1
InChIInChI=1S/C27H31N7O3S/c1-16-3-5-21(34(15-16)25(36)24(35)30-20-14-28-12-18-13-29-32-23(18)20)17-4-6-22-19(11-17)31-26(38-22)27(37)7-9-33(2)10-8-27/h4,6,11-14,16,21,37H,3,5,7-10,15H2,1-2H3,(H,29,32)(H,30,35)/t16-,21+/m0/s1
InChIKeyYHCBCATZIRBUHR-HRAATJIYSA-N
XLogP3.42
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-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-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide (CID 169114176) is 2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-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-(4-hydroxy-1-methylpiperidin-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-(4-hydroxy-1-methylpiperidin-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(C4(O)CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1.
What is the InChIKey of 2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-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 YHCBCATZIRBUHR-HRAATJIYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-16-3-5-21(34(15-16)25(36)24(35)30-20-14-28-12-18-13-29-32-23(18)20)17-4-6-22-19(11-17)31-26(38-22)27(37)7-9-33(2)10-8-27/h4,6,11-14,16,21,37H,3,5,7-10,15H2,1-2H3,(H,29,32)(H,30,35)/t16-,21+/m0/s1.
What are the key properties of 2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-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-(4-hydroxy-1-methylpiperidin-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 533.66 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-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 169114176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).