2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole

C27H21N5OS — CID 135637206

IUPAC2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3nnc(-c4cc5cc(Oc6ccccc6)ccc5[nH]4)s3)cc2)n1
InChIInChI=1S/C27H21N5OS/c1-17-14-18(2)32(31-17)21-10-8-19(9-11-21)26-29-30-27(34-26)25-16-20-15-23(12-13-24(20)28-25)33-22-6-4-3-5-7-22/h3-16,28H,1-2H3
InChIKeyRMUDAHDQROZVPH-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.95
Rot. Bonds5

About 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole

2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole (PubChem CID 135637206) has the molecular formula C27H21N5OS and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole
PubChem CID135637206
Molecular FormulaC27H21N5OS
Molecular Weight463.57 g/mol
Exact Mass463.15
IUPAC Name2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3nnc(-c4cc5cc(Oc6ccccc6)ccc5[nH]4)s3)cc2)n1
InChIInChI=1S/C27H21N5OS/c1-17-14-18(2)32(31-17)21-10-8-19(9-11-21)26-29-30-27(34-26)25-16-20-15-23(12-13-24(20)28-25)33-22-6-4-3-5-7-22/h3-16,28H,1-2H3
InChIKeyRMUDAHDQROZVPH-UHFFFAOYSA-N
XLogP6.95
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole (CID 135637206) is 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole is Cc1cc(C)n(-c2ccc(-c3nnc(-c4cc5cc(Oc6ccccc6)ccc5[nH]4)s3)cc2)n1.
What is the InChIKey of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole?
The InChIKey is RMUDAHDQROZVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5OS/c1-17-14-18(2)32(31-17)21-10-8-19(9-11-21)26-29-30-27(34-26)25-16-20-15-23(12-13-24(20)28-25)33-22-6-4-3-5-7-22/h3-16,28H,1-2H3.
What are the key properties of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole?
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole has a molecular weight of 463.57 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-5-(5-phenoxy-1H-indol-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 135637206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).