[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone

C24H28N4O3S — CID 34563641

IUPAC[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3cccnc3SCc3cc(C)on3)CC2)cc1
InChIInChI=1S/C24H28N4O3S/c1-3-30-21-8-6-19(7-9-21)16-27-11-13-28(14-12-27)24(29)22-5-4-10-25-23(22)32-17-20-15-18(2)31-26-20/h4-10,15H,3,11-14,16-17H2,1-2H3
InChIKeyQIJGNUQNMWYPQM-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.03
Rot. Bonds8

About [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone (PubChem CID 34563641) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
PubChem CID34563641
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3cccnc3SCc3cc(C)on3)CC2)cc1
InChIInChI=1S/C24H28N4O3S/c1-3-30-21-8-6-19(7-9-21)16-27-11-13-28(14-12-27)24(29)22-5-4-10-25-23(22)32-17-20-15-18(2)31-26-20/h4-10,15H,3,11-14,16-17H2,1-2H3
InChIKeyQIJGNUQNMWYPQM-UHFFFAOYSA-N
XLogP4.03
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 35349967
cyclobutyl-[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 56512652
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 55478811
[(3R)-3-aminopyrrolidin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 119412076
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 9489969
(4-ethylpiperazin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone
CID 145422783
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 29326752
N-butyl-N-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]piperidine-4-carboxamide
CID 55862307
(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836176
(4-cyanophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836167
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836438
(6-methoxynaphthalen-2-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55554775

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone (CID 34563641) is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone is CCOc1ccc(CN2CCN(C(=O)c3cccnc3SCc3cc(C)on3)CC2)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone?
The InChIKey is QIJGNUQNMWYPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-3-30-21-8-6-19(7-9-21)16-27-11-13-28(14-12-27)24(29)22-5-4-10-25-23(22)32-17-20-15-18(2)31-26-20/h4-10,15H,3,11-14,16-17H2,1-2H3.
What are the key properties of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone?
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone has a molecular weight of 452.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone is sourced from PubChem (CID 34563641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).