[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone

C22H25N3O4S — CID 124862248

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
SMILESO=C(c1cccnc1O[C@H]1CCSC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25N3O4S/c26-22(18-2-1-6-23-21(18)29-17-5-11-30-14-17)25-9-7-24(8-10-25)13-16-3-4-19-20(12-16)28-15-27-19/h1-4,6,12,17H,5,7-11,13-15H2/t17-/m0/s1
InChIKeyMBZSIVMTRHOQGK-KRWDZBQOSA-N
MW427.53 g/mol
LogP2.65
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone (PubChem CID 124862248) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
PubChem CID124862248
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
SMILESO=C(c1cccnc1O[C@H]1CCSC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25N3O4S/c26-22(18-2-1-6-23-21(18)29-17-5-11-30-14-17)25-9-7-24(8-10-25)13-16-3-4-19-20(12-16)28-15-27-19/h1-4,6,12,17H,5,7-11,13-15H2/t17-/m0/s1
InChIKeyMBZSIVMTRHOQGK-KRWDZBQOSA-N
XLogP2.65
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone with MolForge

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone
CID 124877993
2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxylic acid
CID 124680761
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124761133
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 91815770
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 13369901

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone (CID 124862248) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone is O=C(c1cccnc1O[C@H]1CCSC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone?
The InChIKey is MBZSIVMTRHOQGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-22(18-2-1-6-23-21(18)29-17-5-11-30-14-17)25-9-7-24(8-10-25)13-16-3-4-19-20(12-16)28-15-27-19/h1-4,6,12,17H,5,7-11,13-15H2/t17-/m0/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone has a molecular weight of 427.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone is sourced from PubChem (CID 124862248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).