1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone

C20H19ClN2OS2 — CID 1479988

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone
SMILESO=C(CSc1ccccc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19ClN2OS2/c21-15-5-1-3-7-17(15)25-13-19(24)23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)26-20/h1-8,14H,9-13H2
InChIKeyRBRHFBNITUQHLG-UHFFFAOYSA-N
MW402.97 g/mol
LogP5.45
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone (PubChem CID 1479988) has the molecular formula C20H19ClN2OS2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone
PubChem CID1479988
Molecular FormulaC20H19ClN2OS2
Molecular Weight402.97 g/mol
Exact Mass402.06
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone
SMILESO=C(CSc1ccccc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19ClN2OS2/c21-15-5-1-3-7-17(15)25-13-19(24)23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)26-20/h1-8,14H,9-13H2
InChIKeyRBRHFBNITUQHLG-UHFFFAOYSA-N
XLogP5.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone (CID 1479988) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone is O=C(CSc1ccccc1Cl)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone?
The InChIKey is RBRHFBNITUQHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2OS2/c21-15-5-1-3-7-17(15)25-13-19(24)23-11-9-14(10-12-23)20-22-16-6-2-4-8-18(16)26-20/h1-8,14H,9-13H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone has a molecular weight of 402.97 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenyl)sulfanylethanone is sourced from PubChem (CID 1479988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).