5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide

C20H26ClN3O2S — CID 22512115

IUPAC5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide
SMILESCC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C20H26ClN3O2S/c1-15-19(16-5-7-17(21)8-6-16)27(25,26)22-20(15)24-13-9-18(10-14-24)23-11-3-2-4-12-23/h5-8,18H,2-4,9-14H2,1H3
InChIKeyPXGNZHYCXNJDKG-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.76
Rot. Bonds2

About 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide

5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide (PubChem CID 22512115) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide
PubChem CID22512115
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide
SMILESCC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C20H26ClN3O2S/c1-15-19(16-5-7-17(21)8-6-16)27(25,26)22-20(15)24-13-9-18(10-14-24)23-11-3-2-4-12-23/h5-8,18H,2-4,9-14H2,1H3
InChIKeyPXGNZHYCXNJDKG-UHFFFAOYSA-N
XLogP3.76
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide (CID 22512115) is 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide is CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide?
The InChIKey is PXGNZHYCXNJDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-15-19(16-5-7-17(21)8-6-16)27(25,26)22-20(15)24-13-9-18(10-14-24)23-11-3-2-4-12-23/h5-8,18H,2-4,9-14H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide?
5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide has a molecular weight of 407.97 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 22512115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).