N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C26H27N5O2S — CID 16537808

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C26H27N5O2S/c1-5-15-30-24(33)19-13-9-10-14-20(19)27-25(30)34-17-23(32)28-22-16-21(26(2,3)4)29-31(22)18-11-7-6-8-12-18/h5-14,16H,1,15,17H2,2-4H3,(H,28,32)
InChIKeyKKPQBQZQQFXEBM-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.80
Rot. Bonds7

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 16537808) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID16537808
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C26H27N5O2S/c1-5-15-30-24(33)19-13-9-10-14-20(19)27-25(30)34-17-23(32)28-22-16-21(26(2,3)4)29-31(22)18-11-7-6-8-12-18/h5-14,16H,1,15,17H2,2-4H3,(H,28,32)
InChIKeyKKPQBQZQQFXEBM-UHFFFAOYSA-N
XLogP4.80
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 35844868
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CID 4854940
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16537847
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 28581508
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CID 2696280
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3886388
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 9407562
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3884108
N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2125863
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 5202259

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 16537808) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(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-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is KKPQBQZQQFXEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-5-15-30-24(33)19-13-9-10-14-20(19)27-25(30)34-17-23(32)28-22-16-21(26(2,3)4)29-31(22)18-11-7-6-8-12-18/h5-14,16H,1,15,17H2,2-4H3,(H,28,32).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 473.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 16537808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).