N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H27N5O4S — CID 3872366

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCC(C)n1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O
InChIInChI=1S/C25H27N5O4S/c1-16(14-34-4)29-23(32)19-12-8-9-13-20(19)26-25(29)35-15-21(31)27-22-17(2)28(3)30(24(22)33)18-10-6-5-7-11-18/h5-13,16H,14-15H2,1-4H3,(H,27,31)
InChIKeyYVJXSROIMTXWMJ-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.13
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3872366) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3872366
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCC(C)n1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O
InChIInChI=1S/C25H27N5O4S/c1-16(14-34-4)29-23(32)19-12-8-9-13-20(19)26-25(29)35-15-21(31)27-22-17(2)28(3)30(24(22)33)18-10-6-5-7-11-18/h5-13,16H,14-15H2,1-4H3,(H,27,31)
InChIKeyYVJXSROIMTXWMJ-UHFFFAOYSA-N
XLogP3.13
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3872366) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COCC(C)n1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is YVJXSROIMTXWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-16(14-34-4)29-23(32)19-12-8-9-13-20(19)26-25(29)35-15-21(31)27-22-17(2)28(3)30(24(22)33)18-10-6-5-7-11-18/h5-13,16H,14-15H2,1-4H3,(H,27,31).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 493.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3872366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).