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

C21H23N5O2S2 — CID 17305172

IUPAC7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C21H23N5O2S2/c1-21(2,3)14-5-7-16(8-6-14)28-12-17-23-24-20(25(17)4)30-13-15-11-18(27)26-9-10-29-19(26)22-15/h5-11H,12-13H2,1-4H3
InChIKeyXWOUGUSDVBHMCK-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.05
Rot. Bonds6

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

7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 17305172) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID17305172
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C21H23N5O2S2/c1-21(2,3)14-5-7-16(8-6-14)28-12-17-23-24-20(25(17)4)30-13-15-11-18(27)26-9-10-29-19(26)22-15/h5-11H,12-13H2,1-4H3
InChIKeyXWOUGUSDVBHMCK-UHFFFAOYSA-N
XLogP4.05
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 17305172) is 7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XWOUGUSDVBHMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-21(2,3)14-5-7-16(8-6-14)28-12-17-23-24-20(25(17)4)30-13-15-11-18(27)26-9-10-29-19(26)22-15/h5-11H,12-13H2,1-4H3.
What are the key properties of 7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 441.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 17305172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).