N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C25H27N5O2S — CID 35844868

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H27N5O2S/c1-5-29-23(32)18-13-9-10-14-19(18)26-24(29)33-16-22(31)27-21-15-20(25(2,3)4)28-30(21)17-11-7-6-8-12-17/h6-15H,5,16H2,1-4H3,(H,27,31)
InChIKeyUCFHSAAKUKDJEF-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.63
Rot. Bonds6

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

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 35844868) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID35844868
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H27N5O2S/c1-5-29-23(32)18-13-9-10-14-19(18)26-24(29)33-16-22(31)27-21-15-20(25(2,3)4)28-30(21)17-11-7-6-8-12-17/h6-15H,5,16H2,1-4H3,(H,27,31)
InChIKeyUCFHSAAKUKDJEF-UHFFFAOYSA-N
XLogP4.63
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
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N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2125863
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
CID 16613947
N-(2,5-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1162800
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 7845167
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7558961
N-(2,6-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1143660
N-(2,6-dichlorophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7876168
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4854940
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 35844868) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide is 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-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is UCFHSAAKUKDJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-5-29-23(32)18-13-9-10-14-19(18)26-24(29)33-16-22(31)27-21-15-20(25(2,3)4)28-30(21)17-11-7-6-8-12-17/h6-15H,5,16H2,1-4H3,(H,27,31).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 461.59 g/mol, XLogP of 4.63, 6 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-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 35844868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).