N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide

C24H27N5O2S — CID 74784112

IUPACN-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1cc(-c2cccs2)nn1C1NC(=O)C2CCCCC2N1
InChIInChI=1S/C24H27N5O2S/c30-22(13-12-16-7-2-1-3-8-16)26-21-15-19(20-11-6-14-32-20)28-29(21)24-25-18-10-5-4-9-17(18)23(31)27-24/h1-3,6-8,11,14-15,17-18,24-25H,4-5,9-10,12-13H2,(H,26,30)(H,27,31)
InChIKeyXBDIPVZFTGYWFS-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.92
Rot. Bonds6

About N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide

N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide (PubChem CID 74784112) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide
PubChem CID74784112
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1cc(-c2cccs2)nn1C1NC(=O)C2CCCCC2N1
InChIInChI=1S/C24H27N5O2S/c30-22(13-12-16-7-2-1-3-8-16)26-21-15-19(20-11-6-14-32-20)28-29(21)24-25-18-10-5-4-9-17(18)23(31)27-24/h1-3,6-8,11,14-15,17-18,24-25H,4-5,9-10,12-13H2,(H,26,30)(H,27,31)
InChIKeyXBDIPVZFTGYWFS-UHFFFAOYSA-N
XLogP3.92
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(5-benzyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 74783648
2-(3-methylphenyl)-N-[1-(4-oxo-6-phenyl-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 74783622
N-[3-cyclopropyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-phenoxyacetamide
CID 74801940
1-[(4-fluorophenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924992
N-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]cyclopropanecarboxamide
CID 74782983
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-phenylpropanamide
CID 74797561
2-(4-fluorophenoxy)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 74782924
1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924997
N-[2-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 74711447
2-(2-fluorophenoxy)-N-[1-(4-oxo-6-propan-2-yl-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 74783822
N-[1-(4-oxo-6-phenyl-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide
CID 74783631
N-[3-cyclopropyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 74801949

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide?
The IUPAC name of N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide (CID 74784112) is N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide?
The canonical SMILES for N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1cc(-c2cccs2)nn1C1NC(=O)C2CCCCC2N1.
What is the InChIKey of N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide?
The InChIKey is XBDIPVZFTGYWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c30-22(13-12-16-7-2-1-3-8-16)26-21-15-19(20-11-6-14-32-20)28-29(21)24-25-18-10-5-4-9-17(18)23(31)27-24/h1-3,6-8,11,14-15,17-18,24-25H,4-5,9-10,12-13H2,(H,26,30)(H,27,31).
What are the key properties of N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide?
N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide has a molecular weight of 449.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylpropanamide is sourced from PubChem (CID 74784112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).