2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C25H27N5O3S — CID 652560

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc5[nH]c(C)c(C)c5c4)o3)CC2)cc1
InChIInChI=1S/C25H27N5O3S/c1-16-17(2)26-22-9-4-18(14-21(16)22)24-27-28-25(33-24)34-15-23(31)30-12-10-29(11-13-30)19-5-7-20(32-3)8-6-19/h4-9,14,26H,10-13,15H2,1-3H3
InChIKeyXUXKONYGVWAKSN-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.28
Rot. Bonds6

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 652560) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID652560
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc5[nH]c(C)c(C)c5c4)o3)CC2)cc1
InChIInChI=1S/C25H27N5O3S/c1-16-17(2)26-22-9-4-18(14-21(16)22)24-27-28-25(33-24)34-15-23(31)30-12-10-29(11-13-30)19-5-7-20(32-3)8-6-19/h4-9,14,26H,10-13,15H2,1-3H3
InChIKeyXUXKONYGVWAKSN-UHFFFAOYSA-N
XLogP4.28
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-(5-(3-(4-ethylpiperazin-1-yl)propoxy)-1H-indol-2-yl)isoindolin-1-one
CID 16666911
3-(3-methoxyphenyl)-6-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 66605756
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 122600581
(6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600907
6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]hexan-3-one
CID 135151462
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 159914326
[6-(dimethylamino)-1H-indol-2-yl]-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 161600892
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[5-(2,3-dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 650148
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 654896
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(3,4-dimethyl-phenyl)-ethanone
CID 1374145
N-(2-furanylmethyl)-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazol-2-yl]thio]acetamide
CID 3585809
(5-methoxy-3-methyl-1H-indol-2-yl)(4-(4-methoxyphenyl)piperazin-1-yl)methanone
CID 4973504

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 652560) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc5[nH]c(C)c(C)c5c4)o3)CC2)cc1.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is XUXKONYGVWAKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-16-17(2)26-22-9-4-18(14-21(16)22)24-27-28-25(33-24)34-15-23(31)30-12-10-29(11-13-30)19-5-7-20(32-3)8-6-19/h4-9,14,26H,10-13,15H2,1-3H3.
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 477.59 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 652560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).