(2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C21H28N4O3S — CID 110197394

IUPAC(2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)CCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H28N4O3S/c1-22-21(28)17-12-15(26)13-25(17)14-8-10-24(11-9-14)20(27)7-6-19-23-16-4-2-3-5-18(16)29-19/h2-5,14-15,17,26H,6-13H2,1H3,(H,22,28)/t15-,17+/m1/s1
InChIKeyUHXSNTDHYTZMEF-WBVHZDCISA-N
MW416.55 g/mol
LogP1.40
Rot. Bonds5

About (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 110197394) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID110197394
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)CCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H28N4O3S/c1-22-21(28)17-12-15(26)13-25(17)14-8-10-24(11-9-14)20(27)7-6-19-23-16-4-2-3-5-18(16)29-19/h2-5,14-15,17,26H,6-13H2,1H3,(H,22,28)/t15-,17+/m1/s1
InChIKeyUHXSNTDHYTZMEF-WBVHZDCISA-N
XLogP1.40
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 110197394) is (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)CCc2nc3ccccc3s2)CC1.
What is the InChIKey of (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is UHXSNTDHYTZMEF-WBVHZDCISA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-22-21(28)17-12-15(26)13-25(17)14-8-10-24(11-9-14)20(27)7-6-19-23-16-4-2-3-5-18(16)29-19/h2-5,14-15,17,26H,6-13H2,1H3,(H,22,28)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-4-yl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 110197394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).