5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole

C25H26N2O2S — CID 54196783

IUPAC5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1ccc(C(C#Cc2ccccc2)Cc2nc(C)ns2)cc1OC1CCCC1
InChIInChI=1S/C25H26N2O2S/c1-18-26-25(30-27-18)17-21(13-12-19-8-4-3-5-9-19)20-14-15-23(28-2)24(16-20)29-22-10-6-7-11-22/h3-5,8-9,14-16,21-22H,6-7,10-11,17H2,1-2H3
InChIKeyPMJIQRQOTQCOIR-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.55
Rot. Bonds6

About 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole

5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole (PubChem CID 54196783) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole
PubChem CID54196783
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1ccc(C(C#Cc2ccccc2)Cc2nc(C)ns2)cc1OC1CCCC1
InChIInChI=1S/C25H26N2O2S/c1-18-26-25(30-27-18)17-21(13-12-19-8-4-3-5-9-19)20-14-15-23(28-2)24(16-20)29-22-10-6-7-11-22/h3-5,8-9,14-16,21-22H,6-7,10-11,17H2,1-2H3
InChIKeyPMJIQRQOTQCOIR-UHFFFAOYSA-N
XLogP5.55
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2H-tetrazole
CID 19349937
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole
CID 54104552
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethyl-5-phenylpent-4-ynamide
CID 54555142
3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
CID 54381916
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide
CID 54216808
5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole
CID 70065651
5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole
CID 56988061
1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
CID 54245505
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
CID 19349943
1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine
CID 54362221
2-cyclopentyloxy-1-methoxy-4-(1-phenylmethoxyethyl)benzene
CID 57236952
2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylacetaldehyde
CID 102162287

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole (CID 54196783) is 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole is COc1ccc(C(C#Cc2ccccc2)Cc2nc(C)ns2)cc1OC1CCCC1.
What is the InChIKey of 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is PMJIQRQOTQCOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-18-26-25(30-27-18)17-21(13-12-19-8-4-3-5-9-19)20-14-15-23(28-2)24(16-20)29-22-10-6-7-11-22/h3-5,8-9,14-16,21-22H,6-7,10-11,17H2,1-2H3.
What are the key properties of 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole?
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 418.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 54196783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).