N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C28H33N5O3S — CID 2102986

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C28H33N5O3S/c1-5-36-17-11-16-32-26(35)21-14-9-10-15-22(21)29-27(32)37-19-25(34)30-24-18-23(28(2,3)4)31-33(24)20-12-7-6-8-13-20/h6-10,12-15,18H,5,11,16-17,19H2,1-4H3,(H,30,34)
InChIKeyOEXXQBXYQOQJLD-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.04
Rot. Bonds10

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2102986) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2102986
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C28H33N5O3S/c1-5-36-17-11-16-32-26(35)21-14-9-10-15-22(21)29-27(32)37-19-25(34)30-24-18-23(28(2,3)4)31-33(24)20-12-7-6-8-13-20/h6-10,12-15,18H,5,11,16-17,19H2,1-4H3,(H,30,34)
InChIKeyOEXXQBXYQOQJLD-UHFFFAOYSA-N
XLogP5.04
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2102986) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOCCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is OEXXQBXYQOQJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-5-36-17-11-16-32-26(35)21-14-9-10-15-22(21)29-27(32)37-19-25(34)30-24-18-23(28(2,3)4)31-33(24)20-12-7-6-8-13-20/h6-10,12-15,18H,5,11,16-17,19H2,1-4H3,(H,30,34).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 519.67 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2102986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).