2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole

C28H37N3O6S3 — CID 3223516

IUPAC2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESCCOc1cc(S(=O)(=O)N2CCCCC2C)c(OCC)cc1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C28H37N3O6S3/c1-4-36-23-19-27(40(34,35)31-15-9-8-10-20(31)3)24(37-5-2)18-26(23)39(32,33)30-16-13-21(14-17-30)28-29-22-11-6-7-12-25(22)38-28/h6-7,11-12,18-21H,4-5,8-10,13-17H2,1-3H3
InChIKeyHREGZYINRGJCRY-UHFFFAOYSA-N
MW607.82 g/mol
LogP5.23
Rot. Bonds9

About 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole

2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole (PubChem CID 3223516) has the molecular formula C28H37N3O6S3 and a molecular weight of 607.82 g/mol. Its IUPAC name is 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
PubChem CID3223516
Molecular FormulaC28H37N3O6S3
Molecular Weight607.82 g/mol
Exact Mass607.18
IUPAC Name2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESCCOc1cc(S(=O)(=O)N2CCCCC2C)c(OCC)cc1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C28H37N3O6S3/c1-4-36-23-19-27(40(34,35)31-15-9-8-10-20(31)3)24(37-5-2)18-26(23)39(32,33)30-16-13-21(14-17-30)28-29-22-11-6-7-12-25(22)38-28/h6-7,11-12,18-21H,4-5,8-10,13-17H2,1-3H3
InChIKeyHREGZYINRGJCRY-UHFFFAOYSA-N
XLogP5.23
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole with MolForge

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 23853309
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
CID 3223506
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 55435590
2-[1-(2-methoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 51249614
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 9108584
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 27782534

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole (CID 3223516) is 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole is CCOc1cc(S(=O)(=O)N2CCCCC2C)c(OCC)cc1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The InChIKey is HREGZYINRGJCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6S3/c1-4-36-23-19-27(40(34,35)31-15-9-8-10-20(31)3)24(37-5-2)18-26(23)39(32,33)30-16-13-21(14-17-30)28-29-22-11-6-7-12-25(22)38-28/h6-7,11-12,18-21H,4-5,8-10,13-17H2,1-3H3.
What are the key properties of 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole?
2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole has a molecular weight of 607.82 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 3223516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).