5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C24H30N4O5S — CID 166195527

IUPAC5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(CC(O)COC4CCCc5ccccc54)CC3)cc2[nH]1
InChIInChI=1S/C24H30N4O5S/c29-18(16-33-23-7-3-5-17-4-1-2-6-20(17)23)15-27-10-12-28(13-11-27)34(31,32)19-8-9-21-22(14-19)26-24(30)25-21/h1-2,4,6,8-9,14,18,23,29H,3,5,7,10-13,15-16H2,(H2,25,26,30)
InChIKeyIYLOINGVQCMBDT-UHFFFAOYSA-N
MW486.59 g/mol
LogP1.62
Rot. Bonds7

About 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 166195527) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID166195527
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(CC(O)COC4CCCc5ccccc54)CC3)cc2[nH]1
InChIInChI=1S/C24H30N4O5S/c29-18(16-33-23-7-3-5-17-4-1-2-6-20(17)23)15-27-10-12-28(13-11-27)34(31,32)19-8-9-21-22(14-19)26-24(30)25-21/h1-2,4,6,8-9,14,18,23,29H,3,5,7,10-13,15-16H2,(H2,25,26,30)
InChIKeyIYLOINGVQCMBDT-UHFFFAOYSA-N
XLogP1.62
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 17491350
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2124551
1-(4-propan-2-ylpiperazin-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110887836
2-[1-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperidin-4-yl]acetamide
CID 110892663
(2S)-1-[4-(2-methoxyethyl)piperazin-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95348112
1-[4-[4-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]piperazin-1-yl]phenyl]ethanone
CID 7775106
3-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 26012304
(2R)-1-methylsulfonyl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95173175
1-(2-methylimidazol-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 75432626
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 1094983
(2S)-1-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]pyrrolidine-2-carboxamide
CID 124784992

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 166195527) is 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCN(CC(O)COC4CCCc5ccccc54)CC3)cc2[nH]1.
What is the InChIKey of 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IYLOINGVQCMBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c29-18(16-33-23-7-3-5-17-4-1-2-6-20(17)23)15-27-10-12-28(13-11-27)34(31,32)19-8-9-21-22(14-19)26-24(30)25-21/h1-2,4,6,8-9,14,18,23,29H,3,5,7,10-13,15-16H2,(H2,25,26,30).
What are the key properties of 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 486.59 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 166195527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).