5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C18H16N4OS — CID 70688689

IUPAC5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(Cc3c[nH]c4ccccc34)s2)cc1
InChIInChI=1S/C18H16N4OS/c1-23-14-8-6-13(7-9-14)20-18-22-21-17(24-18)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,19H,10H2,1H3,(H,20,22)
InChIKeyBNTYBMGOULOESL-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.36
Rot. Bonds5

About 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 70688689) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID70688689
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(Cc3c[nH]c4ccccc34)s2)cc1
InChIInChI=1S/C18H16N4OS/c1-23-14-8-6-13(7-9-14)20-18-22-21-17(24-18)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,19H,10H2,1H3,(H,20,22)
InChIKeyBNTYBMGOULOESL-UHFFFAOYSA-N
XLogP4.36
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 70688689) is 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(Cc3c[nH]c4ccccc34)s2)cc1.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is BNTYBMGOULOESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-23-14-8-6-13(7-9-14)20-18-22-21-17(24-18)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,19H,10H2,1H3,(H,20,22).
What are the key properties of 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 336.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 70688689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).