N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide

C22H19ClN4O2S — CID 30179121

IUPACN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide
SMILESO=C(CCCn1cnc2ccccc2c1=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C22H19ClN4O2S/c23-16-6-3-5-15(11-16)12-17-13-24-22(30-17)26-20(28)9-4-10-27-14-25-19-8-2-1-7-18(19)21(27)29/h1-3,5-8,11,13-14H,4,9-10,12H2,(H,24,26,28)
InChIKeyBVSGDZOOLHYJEK-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.52
Rot. Bonds7

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide (PubChem CID 30179121) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide
PubChem CID30179121
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide
SMILESO=C(CCCn1cnc2ccccc2c1=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C22H19ClN4O2S/c23-16-6-3-5-15(11-16)12-17-13-24-22(30-17)26-20(28)9-4-10-27-14-25-19-8-2-1-7-18(19)21(27)29/h1-3,5-8,11,13-14H,4,9-10,12H2,(H,24,26,28)
InChIKeyBVSGDZOOLHYJEK-UHFFFAOYSA-N
XLogP4.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 46693324
N-(2,5-dichlorophenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 46666719
N-(5-benzyl-1,3-thiazol-2-yl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 17427156
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 42353568
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 42027543
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enamide
CID 4517789
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 87673833
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 30174224
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 18874073
N-[4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,4-difluorobenzamide
CID 42353957
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methylimidazol-1-yl)butanamide
CID 46970295
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9116676

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide (CID 30179121) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide is O=C(CCCn1cnc2ccccc2c1=O)Nc1ncc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide?
The InChIKey is BVSGDZOOLHYJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c23-16-6-3-5-15(11-16)12-17-13-24-22(30-17)26-20(28)9-4-10-27-14-25-19-8-2-1-7-18(19)21(27)29/h1-3,5-8,11,13-14H,4,9-10,12H2,(H,24,26,28).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide?
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide has a molecular weight of 438.94 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide is sourced from PubChem (CID 30179121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).