[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone

C23H31N5O5S — CID 95073386

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)c1
InChIInChI=1S/C23H31N5O5S/c1-2-25-15-22(24-16-25)34(30,31)28-7-3-4-19(14-28)23(29)27-10-8-26(9-11-27)13-18-5-6-20-21(12-18)33-17-32-20/h5-6,12,15-16,19H,2-4,7-11,13-14,17H2,1H3/t19-/m1/s1
InChIKeyNDNKZEWWUOCOCY-LJQANCHMSA-N
MW489.60 g/mol
LogP1.38
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 95073386) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID95073386
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)c1
InChIInChI=1S/C23H31N5O5S/c1-2-25-15-22(24-16-25)34(30,31)28-7-3-4-19(14-28)23(29)27-10-8-26(9-11-27)13-18-5-6-20-21(12-18)33-17-32-20/h5-6,12,15-16,19H,2-4,7-11,13-14,17H2,1H3/t19-/m1/s1
InChIKeyNDNKZEWWUOCOCY-LJQANCHMSA-N
XLogP1.38
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 53007837
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 93069029
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 92750491
[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95073364
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118732
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 95073333
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073498
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073497
(4-ethylpiperazin-1-yl)-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 53007851
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone (CID 95073386) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone is CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is NDNKZEWWUOCOCY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-2-25-15-22(24-16-25)34(30,31)28-7-3-4-19(14-28)23(29)27-10-8-26(9-11-27)13-18-5-6-20-21(12-18)33-17-32-20/h5-6,12,15-16,19H,2-4,7-11,13-14,17H2,1H3/t19-/m1/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 489.60 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 95073386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).