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

C20H18Cl2N2OS2 — CID 1479989

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H18Cl2N2OS2/c21-14-5-6-17(15(22)11-14)26-12-19(25)24-9-7-13(8-10-24)20-23-16-3-1-2-4-18(16)27-20/h1-6,11,13H,7-10,12H2
InChIKeyYEMNHTMAEPPCQS-UHFFFAOYSA-N
MW437.42 g/mol
LogP6.10
Rot. Bonds4

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

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone (PubChem CID 1479989) has the molecular formula C20H18Cl2N2OS2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone
PubChem CID1479989
Molecular FormulaC20H18Cl2N2OS2
Molecular Weight437.42 g/mol
Exact Mass436.02
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H18Cl2N2OS2/c21-14-5-6-17(15(22)11-14)26-12-19(25)24-9-7-13(8-10-24)20-23-16-3-1-2-4-18(16)27-20/h1-6,11,13H,7-10,12H2
InChIKeyYEMNHTMAEPPCQS-UHFFFAOYSA-N
XLogP6.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 56.10
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-(2,4-dichlorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone (CID 1479989) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone is O=C(CSc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone?
The InChIKey is YEMNHTMAEPPCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2OS2/c21-14-5-6-17(15(22)11-14)26-12-19(25)24-9-7-13(8-10-24)20-23-16-3-1-2-4-18(16)27-20/h1-6,11,13H,7-10,12H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-dichlorophenyl)sulfanylethanone has a molecular weight of 437.42 g/mol, XLogP of 6.10, 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-(2,4-dichlorophenyl)sulfanylethanone is sourced from PubChem (CID 1479989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).