3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide

C21H29N3O3S — CID 22512216

IUPAC3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide
SMILESCOc1ccc(C2=C(C)C(N3CCN(C4CCCCC4)CC3)=NS2(=O)=O)cc1
InChIInChI=1S/C21H29N3O3S/c1-16-20(17-8-10-19(27-2)11-9-17)28(25,26)22-21(16)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h8-11,18H,3-7,12-15H2,1-2H3
InChIKeyULQALVSDNQWLGZ-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.12
Rot. Bonds3

About 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide

3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide (PubChem CID 22512216) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide
PubChem CID22512216
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide
SMILESCOc1ccc(C2=C(C)C(N3CCN(C4CCCCC4)CC3)=NS2(=O)=O)cc1
InChIInChI=1S/C21H29N3O3S/c1-16-20(17-8-10-19(27-2)11-9-17)28(25,26)22-21(16)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h8-11,18H,3-7,12-15H2,1-2H3
InChIKeyULQALVSDNQWLGZ-UHFFFAOYSA-N
XLogP3.12
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide?
The IUPAC name of 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide (CID 22512216) is 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide?
The canonical SMILES for 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide is COc1ccc(C2=C(C)C(N3CCN(C4CCCCC4)CC3)=NS2(=O)=O)cc1.
What is the InChIKey of 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide?
The InChIKey is ULQALVSDNQWLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16-20(17-8-10-19(27-2)11-9-17)28(25,26)22-21(16)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h8-11,18H,3-7,12-15H2,1-2H3.
What are the key properties of 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide?
3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide has a molecular weight of 403.55 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylpiperazin-1-yl)-5-(4-methoxyphenyl)-4-methyl-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 22512216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).