2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole

C23H28N4OS — CID 112770375

IUPAC2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole
SMILESCc1cccc(CN2CCN(Cc3nnc(-c4cc5c(s4)CCCC5)o3)CC2)c1
InChIInChI=1S/C23H28N4OS/c1-17-5-4-6-18(13-17)15-26-9-11-27(12-10-26)16-22-24-25-23(28-22)21-14-19-7-2-3-8-20(19)29-21/h4-6,13-14H,2-3,7-12,15-16H2,1H3
InChIKeyUZJOGIVVAWTQJZ-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.30
Rot. Bonds5

About 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole

2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 112770375) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole
PubChem CID112770375
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole
SMILESCc1cccc(CN2CCN(Cc3nnc(-c4cc5c(s4)CCCC5)o3)CC2)c1
InChIInChI=1S/C23H28N4OS/c1-17-5-4-6-18(13-17)15-26-9-11-27(12-10-26)16-22-24-25-23(28-22)21-14-19-7-2-3-8-20(19)29-21/h4-6,13-14H,2-3,7-12,15-16H2,1H3
InChIKeyUZJOGIVVAWTQJZ-UHFFFAOYSA-N
XLogP4.30
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide
CID 86792707
3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile
CID 122150160
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 112805997
N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide
CID 112806887
N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 112799683
N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55039601
2-[(4-benzylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463593
methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112796351
2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine
CID 112796604
2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9126871
N,1-dimethyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]pyrazol-4-amine
CID 75507569
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole
CID 167872913

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole (CID 112770375) is 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole is Cc1cccc(CN2CCN(Cc3nnc(-c4cc5c(s4)CCCC5)o3)CC2)c1.
What is the InChIKey of 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is UZJOGIVVAWTQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-17-5-4-6-18(13-17)15-26-9-11-27(12-10-26)16-22-24-25-23(28-22)21-14-19-7-2-3-8-20(19)29-21/h4-6,13-14H,2-3,7-12,15-16H2,1H3.
What are the key properties of 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 408.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 112770375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).