5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole

C19H22N4OS2 — CID 45354464

IUPAC5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NCC(CSc3nnc(C4CC4)n3C3CC3)S2)cc1
InChIInChI=1S/C19H22N4OS2/c1-24-15-8-4-13(5-9-15)18-20-10-16(26-18)11-25-19-22-21-17(12-2-3-12)23(19)14-6-7-14/h4-5,8-9,12,14,16H,2-3,6-7,10-11H2,1H3
InChIKeyUOXPHFRXGQCILJ-UHFFFAOYSA-N
MW386.55 g/mol
LogP4.15
Rot. Bonds7

About 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole

5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole (PubChem CID 45354464) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole
PubChem CID45354464
Molecular FormulaC19H22N4OS2
Molecular Weight386.55 g/mol
Exact Mass386.12
IUPAC Name5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NCC(CSc3nnc(C4CC4)n3C3CC3)S2)cc1
InChIInChI=1S/C19H22N4OS2/c1-24-15-8-4-13(5-9-15)18-20-10-16(26-18)11-25-19-22-21-17(12-2-3-12)23(19)14-6-7-14/h4-5,8-9,12,14,16H,2-3,6-7,10-11H2,1H3
InChIKeyUOXPHFRXGQCILJ-UHFFFAOYSA-N
XLogP4.15
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole (CID 45354464) is 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole is COc1ccc(C2=NCC(CSc3nnc(C4CC4)n3C3CC3)S2)cc1.
What is the InChIKey of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole?
The InChIKey is UOXPHFRXGQCILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-24-15-8-4-13(5-9-15)18-20-10-16(26-18)11-25-19-22-21-17(12-2-3-12)23(19)14-6-7-14/h4-5,8-9,12,14,16H,2-3,6-7,10-11H2,1H3.
What are the key properties of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole?
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole has a molecular weight of 386.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 45354464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).