5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine

C23H17ClN4S — CID 70686569

IUPAC5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESClc1ccc(Cn2cc(-c3nnc(Nc4ccccc4)s3)c3ccccc32)cc1
InChIInChI=1S/C23H17ClN4S/c24-17-12-10-16(11-13-17)14-28-15-20(19-8-4-5-9-21(19)28)22-26-27-23(29-22)25-18-6-2-1-3-7-18/h1-13,15H,14H2,(H,25,27)
InChIKeyKGGJAFDCRCYGFM-UHFFFAOYSA-N
MW416.94 g/mol
LogP6.61
Rot. Bonds5

About 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine

5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 70686569) has the molecular formula C23H17ClN4S and a molecular weight of 416.94 g/mol. Its IUPAC name is 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID70686569
Molecular FormulaC23H17ClN4S
Molecular Weight416.94 g/mol
Exact Mass416.09
IUPAC Name5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESClc1ccc(Cn2cc(-c3nnc(Nc4ccccc4)s3)c3ccccc32)cc1
InChIInChI=1S/C23H17ClN4S/c24-17-12-10-16(11-13-17)14-28-15-20(19-8-4-5-9-21(19)28)22-26-27-23(29-22)25-18-6-2-1-3-7-18/h1-13,15H,14H2,(H,25,27)
InChIKeyKGGJAFDCRCYGFM-UHFFFAOYSA-N
XLogP6.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.94
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine (CID 70686569) is 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine is Clc1ccc(Cn2cc(-c3nnc(Nc4ccccc4)s3)c3ccccc32)cc1.
What is the InChIKey of 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is KGGJAFDCRCYGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4S/c24-17-12-10-16(11-13-17)14-28-15-20(19-8-4-5-9-21(19)28)22-26-27-23(29-22)25-18-6-2-1-3-7-18/h1-13,15H,14H2,(H,25,27).
What are the key properties of 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine?
5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 416.94 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 70686569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).