[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

C23H27ClN4O4S — CID 30125627

IUPAC[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C23H27ClN4O4S/c1-15(2)14-31-21-17(24)11-16(12-18(21)30-3)23(29)28-8-6-27(7-9-28)13-20-25-22(26-32-20)19-5-4-10-33-19/h4-5,10-12,15H,6-9,13-14H2,1-3H3
InChIKeyMITAXORJWRHOJQ-UHFFFAOYSA-N
MW491.01 g/mol
LogP4.45
Rot. Bonds8

About [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 30125627) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID30125627
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C23H27ClN4O4S/c1-15(2)14-31-21-17(24)11-16(12-18(21)30-3)23(29)28-8-6-27(7-9-28)13-20-25-22(26-32-20)19-5-4-10-33-19/h4-5,10-12,15H,6-9,13-14H2,1-3H3
InChIKeyMITAXORJWRHOJQ-UHFFFAOYSA-N
XLogP4.45
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 32901835
[4-(methoxymethyl)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26109899
2-(2-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 46581611
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 31327621
1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 24590879
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55488391
(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55824716
2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55518538
(4-butoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900914
(2-fluoro-4-methoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 25488892
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
2-(4-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 24609995

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (CID 30125627) is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc(Cl)c1OCC(C)C.
What is the InChIKey of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is MITAXORJWRHOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-15(2)14-31-21-17(24)11-16(12-18(21)30-3)23(29)28-8-6-27(7-9-28)13-20-25-22(26-32-20)19-5-4-10-33-19/h4-5,10-12,15H,6-9,13-14H2,1-3H3.
What are the key properties of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 491.01 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30125627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).