7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C25H23N5O2S2 — CID 42986409

IUPAC7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(-c2nnc(SCc3cc(=O)n4c(C)csc4n3)n2CCc2ccccc2)cc1
InChIInChI=1S/C25H23N5O2S2/c1-17-15-33-24-26-20(14-22(31)30(17)24)16-34-25-28-27-23(19-8-10-21(32-2)11-9-19)29(25)13-12-18-6-4-3-5-7-18/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyDHWYWINKUMUCRQ-UHFFFAOYSA-N
MW489.63 g/mol
LogP4.87
Rot. Bonds8

About 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42986409) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42986409
Molecular FormulaC25H23N5O2S2
Molecular Weight489.63 g/mol
Exact Mass489.13
IUPAC Name7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(-c2nnc(SCc3cc(=O)n4c(C)csc4n3)n2CCc2ccccc2)cc1
InChIInChI=1S/C25H23N5O2S2/c1-17-15-33-24-26-20(14-22(31)30(17)24)16-34-25-28-27-23(19-8-10-21(32-2)11-9-19)29(25)13-12-18-6-4-3-5-7-18/h3-11,14-15H,12-13,16H2,1-2H3
InChIKeyDHWYWINKUMUCRQ-UHFFFAOYSA-N
XLogP4.87
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

2-ethyl-4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 29473143
3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631604
7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112783143
7-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42986343
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
7-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3883237
7-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112780422
3-(4-methoxyphenyl)-4-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2436128
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 2436171
3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38865760
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16564707
methyl (2S)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7634291

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42986409) is 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc(-c2nnc(SCc3cc(=O)n4c(C)csc4n3)n2CCc2ccccc2)cc1.
What is the InChIKey of 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DHWYWINKUMUCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c1-17-15-33-24-26-20(14-22(31)30(17)24)16-34-25-28-27-23(19-8-10-21(32-2)11-9-19)29(25)13-12-18-6-4-3-5-7-18/h3-11,14-15H,12-13,16H2,1-2H3.
What are the key properties of 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 489.63 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42986409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).