N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide

C19H20N4O2S — CID 164635211

IUPACN-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2cccnc2)C[C@@H]1O)c1ccc2ncsc2c1
InChIInChI=1S/C19H20N4O2S/c24-17-11-23(10-13-2-1-6-20-9-13)7-5-15(17)22-19(25)14-3-4-16-18(8-14)26-12-21-16/h1-4,6,8-9,12,15,17,24H,5,7,10-11H2,(H,22,25)/t15-,17-/m0/s1
InChIKeyFFWFIKQYNVLLNT-RDJZCZTQSA-N
MW368.46 g/mol
LogP2.06
Rot. Bonds4

About N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide

N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 164635211) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID164635211
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CCN(Cc2cccnc2)C[C@@H]1O)c1ccc2ncsc2c1
InChIInChI=1S/C19H20N4O2S/c24-17-11-23(10-13-2-1-6-20-9-13)7-5-15(17)22-19(25)14-3-4-16-18(8-14)26-12-21-16/h1-4,6,8-9,12,15,17,24H,5,7,10-11H2,(H,22,25)/t15-,17-/m0/s1
InChIKeyFFWFIKQYNVLLNT-RDJZCZTQSA-N
XLogP2.06
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide (CID 164635211) is N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide is O=C(N[C@H]1CCN(Cc2cccnc2)C[C@@H]1O)c1ccc2ncsc2c1.
What is the InChIKey of N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is FFWFIKQYNVLLNT-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-17-11-23(10-13-2-1-6-20-9-13)7-5-15(17)22-19(25)14-3-4-16-18(8-14)26-12-21-16/h1-4,6,8-9,12,15,17,24H,5,7,10-11H2,(H,22,25)/t15-,17-/m0/s1.
What are the key properties of N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide?
N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164635211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).