N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

C25H24ClN3O3S3 — CID 58470063

IUPACN-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C25H24ClN3O3S3/c26-22-8-9-25(34-22)35(31,32)29-12-10-17(11-13-29)16-27-23(30)15-24-28-20-7-6-19(14-21(20)33-24)18-4-2-1-3-5-18/h1-9,14,17H,10-13,15-16H2,(H,27,30)
InChIKeyOYLYNYOKJDEVBK-UHFFFAOYSA-N
MW546.14 g/mol
LogP5.44
Rot. Bonds7

About N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 58470063) has the molecular formula C25H24ClN3O3S3 and a molecular weight of 546.14 g/mol. Its IUPAC name is N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID58470063
Molecular FormulaC25H24ClN3O3S3
Molecular Weight546.14 g/mol
Exact Mass545.07
IUPAC NameN-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C25H24ClN3O3S3/c26-22-8-9-25(34-22)35(31,32)29-12-10-17(11-13-29)16-27-23(30)15-24-28-20-7-6-19(14-21(20)33-24)18-4-2-1-3-5-18/h1-9,14,17H,10-13,15-16H2,(H,27,30)
InChIKeyOYLYNYOKJDEVBK-UHFFFAOYSA-N
XLogP5.44
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.14
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (CID 58470063) is N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is O=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is OYLYNYOKJDEVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S3/c26-22-8-9-25(34-22)35(31,32)29-12-10-17(11-13-29)16-27-23(30)15-24-28-20-7-6-19(14-21(20)33-24)18-4-2-1-3-5-18/h1-9,14,17H,10-13,15-16H2,(H,27,30).
What are the key properties of N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 546.14 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 58470063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).