3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine

C17H18N4S2 — CID 133429570

IUPAC3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESc1ccc(CCc2nc(CNc3nc(C4CC4)ns3)cs2)cc1
InChIInChI=1S/C17H18N4S2/c1-2-4-12(5-3-1)6-9-15-19-14(11-22-15)10-18-17-20-16(21-23-17)13-7-8-13/h1-5,11,13H,6-10H2,(H,18,20,21)
InChIKeyXJGSOFJVSKYCQP-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.27
Rot. Bonds7

About 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine

3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133429570) has the molecular formula C17H18N4S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID133429570
Molecular FormulaC17H18N4S2
Molecular Weight342.49 g/mol
Exact Mass342.10
IUPAC Name3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESc1ccc(CCc2nc(CNc3nc(C4CC4)ns3)cs2)cc1
InChIInChI=1S/C17H18N4S2/c1-2-4-12(5-3-1)6-9-15-19-14(11-22-15)10-18-17-20-16(21-23-17)13-7-8-13/h1-5,11,13H,6-10H2,(H,18,20,21)
InChIKeyXJGSOFJVSKYCQP-UHFFFAOYSA-N
XLogP4.27
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine (CID 133429570) is 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine is c1ccc(CCc2nc(CNc3nc(C4CC4)ns3)cs2)cc1.
What is the InChIKey of 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is XJGSOFJVSKYCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2/c1-2-4-12(5-3-1)6-9-15-19-14(11-22-15)10-18-17-20-16(21-23-17)13-7-8-13/h1-5,11,13H,6-10H2,(H,18,20,21).
What are the key properties of 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 342.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133429570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).