2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H25N5O4S — CID 146710512

IUPAC2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=S(C)(=O)NCCOc1cccc2oc(-c3c(C)nc4c(-c5ccccc5)c(C)[nH]n4c3=O)nc12
InChIInChI=1S/C25H25N5O4S/c1-15-21(25(31)30-23(27-15)20(16(2)29-30)17-9-6-5-7-10-17)24-28-22-18(11-8-12-19(22)34-24)33-14-13-26-35(3,4)32/h5-12,29H,3,13-14H2,1-2,4H3,(H,26,32)
InChIKeyJDRYEDHRODTILA-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.34
Rot. Bonds7

About 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 146710512) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID146710512
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=S(C)(=O)NCCOc1cccc2oc(-c3c(C)nc4c(-c5ccccc5)c(C)[nH]n4c3=O)nc12
InChIInChI=1S/C25H25N5O4S/c1-15-21(25(31)30-23(27-15)20(16(2)29-30)17-9-6-5-7-10-17)24-28-22-18(11-8-12-19(22)34-24)33-14-13-26-35(3,4)32/h5-12,29H,3,13-14H2,1-2,4H3,(H,26,32)
InChIKeyJDRYEDHRODTILA-UHFFFAOYSA-N
XLogP3.34
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 146710512) is 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is C=S(C)(=O)NCCOc1cccc2oc(-c3c(C)nc4c(-c5ccccc5)c(C)[nH]n4c3=O)nc12.
What is the InChIKey of 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JDRYEDHRODTILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-15-21(25(31)30-23(27-15)20(16(2)29-30)17-9-6-5-7-10-17)24-28-22-18(11-8-12-19(22)34-24)33-14-13-26-35(3,4)32/h5-12,29H,3,13-14H2,1-2,4H3,(H,26,32).
What are the key properties of 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 491.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 146710512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).