[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C24H27N3O2S — CID 19495394

IUPAC[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESCc1cccc(OCc2csc(C(=O)N3CCN(Cc4ccccn4)CC3)c2)c1C
InChIInChI=1S/C24H27N3O2S/c1-18-6-5-8-22(19(18)2)29-16-20-14-23(30-17-20)24(28)27-12-10-26(11-13-27)15-21-7-3-4-9-25-21/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyXRUCYKKEMUIHDH-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.30
Rot. Bonds6

About [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19495394) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID19495394
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESCc1cccc(OCc2csc(C(=O)N3CCN(Cc4ccccn4)CC3)c2)c1C
InChIInChI=1S/C24H27N3O2S/c1-18-6-5-8-22(19(18)2)29-16-20-14-23(30-17-20)24(28)27-12-10-26(11-13-27)15-21-7-3-4-9-25-21/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyXRUCYKKEMUIHDH-UHFFFAOYSA-N
XLogP4.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19495330
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19495395
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498826
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498822
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489113
[4-[(2-methylphenoxy)methyl]thiophen-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19498840
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone
CID 19484749
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489110
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19496991
[4-[(3-fluorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19493276
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
CID 19495105

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 19495394) is [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is Cc1cccc(OCc2csc(C(=O)N3CCN(Cc4ccccn4)CC3)c2)c1C.
What is the InChIKey of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is XRUCYKKEMUIHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-18-6-5-8-22(19(18)2)29-16-20-14-23(30-17-20)24(28)27-12-10-26(11-13-27)15-21-7-3-4-9-25-21/h3-9,14,17H,10-13,15-16H2,1-2H3.
What are the key properties of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 421.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19495394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).