2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide

C21H24N4O2S — CID 91910392

IUPAC2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide
SMILESCNC(=O)c1cc[nH]c1C1CCCN(C(=O)CCc2nc3ccccc3s2)C1
InChIInChI=1S/C21H24N4O2S/c1-22-21(27)15-10-11-23-20(15)14-5-4-12-25(13-14)19(26)9-8-18-24-16-6-2-3-7-17(16)28-18/h2-3,6-7,10-11,14,23H,4-5,8-9,12-13H2,1H3,(H,22,27)
InChIKeySOYLEGYRKUCSKA-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.32
Rot. Bonds5

About 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide

2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide (PubChem CID 91910392) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide
PubChem CID91910392
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide
SMILESCNC(=O)c1cc[nH]c1C1CCCN(C(=O)CCc2nc3ccccc3s2)C1
InChIInChI=1S/C21H24N4O2S/c1-22-21(27)15-10-11-23-20(15)14-5-4-12-25(13-14)19(26)9-8-18-24-16-6-2-3-7-17(16)28-18/h2-3,6-7,10-11,14,23H,4-5,8-9,12-13H2,1H3,(H,22,27)
InChIKeySOYLEGYRKUCSKA-UHFFFAOYSA-N
XLogP3.32
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide (CID 91910392) is 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide is CNC(=O)c1cc[nH]c1C1CCCN(C(=O)CCc2nc3ccccc3s2)C1.
What is the InChIKey of 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is SOYLEGYRKUCSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-22-21(27)15-10-11-23-20(15)14-5-4-12-25(13-14)19(26)9-8-18-24-16-6-2-3-7-17(16)28-18/h2-3,6-7,10-11,14,23H,4-5,8-9,12-13H2,1H3,(H,22,27).
What are the key properties of 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide?
2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]-N-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 91910392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).