3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine

C21H22ClN5S2 — CID 90269257

IUPAC3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCc1ccc(Cl)c(C2=NN(c3nnc(C)s3)C(CCCN)(c3ccccc3)S2)c1
InChIInChI=1S/C21H22ClN5S2/c1-14-9-10-18(22)17(13-14)19-26-27(20-25-24-15(2)28-20)21(29-19,11-6-12-23)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,23H2,1-2H3
InChIKeyCNXYXYQEXFDOMZ-UHFFFAOYSA-N
MW444.03 g/mol
LogP5.32
Rot. Bonds6

About 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine

3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 90269257) has the molecular formula C21H22ClN5S2 and a molecular weight of 444.03 g/mol. Its IUPAC name is 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID90269257
Molecular FormulaC21H22ClN5S2
Molecular Weight444.03 g/mol
Exact Mass443.10
IUPAC Name3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCc1ccc(Cl)c(C2=NN(c3nnc(C)s3)C(CCCN)(c3ccccc3)S2)c1
InChIInChI=1S/C21H22ClN5S2/c1-14-9-10-18(22)17(13-14)19-26-27(20-25-24-15(2)28-20)21(29-19,11-6-12-23)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,23H2,1-2H3
InChIKeyCNXYXYQEXFDOMZ-UHFFFAOYSA-N
XLogP5.32
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.03
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 90269257) is 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine is Cc1ccc(Cl)c(C2=NN(c3nnc(C)s3)C(CCCN)(c3ccccc3)S2)c1.
What is the InChIKey of 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is CNXYXYQEXFDOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5S2/c1-14-9-10-18(22)17(13-14)19-26-27(20-25-24-15(2)28-20)21(29-19,11-6-12-23)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,23H2,1-2H3.
What are the key properties of 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 444.03 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 90269257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).