3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine

C20H18N6S — CID 170390611

IUPAC3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCN1Cc2ccc(-c3nsc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2C1
InChIInChI=1S/C20H18N6S/c1-26-11-15-3-2-14(8-16(15)12-26)19-24-20(27-25-19)23-18-6-4-13(5-7-18)17-9-21-22-10-17/h2-10H,11-12H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyWZYUMCLENCOCNM-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.28
Rot. Bonds4

About 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine

3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine (PubChem CID 170390611) has the molecular formula C20H18N6S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine
PubChem CID170390611
Molecular FormulaC20H18N6S
Molecular Weight374.47 g/mol
Exact Mass374.13
IUPAC Name3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCN1Cc2ccc(-c3nsc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2C1
InChIInChI=1S/C20H18N6S/c1-26-11-15-3-2-14(8-16(15)12-26)19-24-20(27-25-19)23-18-6-4-13(5-7-18)17-9-21-22-10-17/h2-10H,11-12H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyWZYUMCLENCOCNM-UHFFFAOYSA-N
XLogP4.28
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine (CID 170390611) is 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine is CN1Cc2ccc(-c3nsc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2C1.
What is the InChIKey of 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is WZYUMCLENCOCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6S/c1-26-11-15-3-2-14(8-16(15)12-26)19-24-20(27-25-19)23-18-6-4-13(5-7-18)17-9-21-22-10-17/h2-10H,11-12H2,1H3,(H,21,22)(H,23,24,25).
What are the key properties of 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine?
3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 374.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-dihydroisoindol-5-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 170390611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).