1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

C23H31N3O4S — CID 15860443

IUPAC1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)CN2C(C)(C)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C23H31N3O4S/c1-23(2)19-8-4-7-11-22(19)31(28,29)26(23)17-18(27)16-24-12-14-25(15-13-24)20-9-5-6-10-21(20)30-3/h4-11,18,27H,12-17H2,1-3H3
InChIKeyFGKOXLUXMKFIBU-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.12
Rot. Bonds6

About 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 15860443) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID15860443
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)CN2C(C)(C)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C23H31N3O4S/c1-23(2)19-8-4-7-11-22(19)31(28,29)26(23)17-18(27)16-24-12-14-25(15-13-24)20-9-5-6-10-21(20)30-3/h4-11,18,27H,12-17H2,1-3H3
InChIKeyFGKOXLUXMKFIBU-UHFFFAOYSA-N
XLogP2.12
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(dimethylamino)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 18714192
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697
4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 13304413
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-[4-(2-methoxyphenyl)piperazin-1-yl]hex-5-en-2-ol
CID 3750873
1-[4-(2-methoxyphenyl)piperazin-1-yl]octan-2-ol
CID 110181232
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 20535825
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 71677034

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 15860443) is 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(CC(O)CN2C(C)(C)c3ccccc3S2(=O)=O)CC1.
What is the InChIKey of 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is FGKOXLUXMKFIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2)19-8-4-7-11-22(19)31(28,29)26(23)17-18(27)16-24-12-14-25(15-13-24)20-9-5-6-10-21(20)30-3/h4-11,18,27H,12-17H2,1-3H3.
What are the key properties of 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 445.59 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 15860443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).