1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C20H26N4O2S2 — CID 1298712

IUPAC1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H26N4O2S2/c21-18(26)20(24-10-4-1-5-11-24)8-12-23(13-9-20)17(25)14-27-19-22-15-6-2-3-7-16(15)28-19/h2-3,6-7H,1,4-5,8-14H2,(H2,21,26)
InChIKeyZVCWSVGBOGFIQK-UHFFFAOYSA-N
MW418.59 g/mol
LogP2.72
Rot. Bonds5

About 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 1298712) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID1298712
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H26N4O2S2/c21-18(26)20(24-10-4-1-5-11-24)8-12-23(13-9-20)17(25)14-27-19-22-15-6-2-3-7-16(15)28-19/h2-3,6-7H,1,4-5,8-14H2,(H2,21,26)
InChIKeyZVCWSVGBOGFIQK-UHFFFAOYSA-N
XLogP2.72
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 1298712) is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is ZVCWSVGBOGFIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c21-18(26)20(24-10-4-1-5-11-24)8-12-23(13-9-20)17(25)14-27-19-22-15-6-2-3-7-16(15)28-19/h2-3,6-7H,1,4-5,8-14H2,(H2,21,26).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 418.59 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 1298712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).