N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

C24H22N4O3S — CID 55520224

IUPACN-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1
InChIInChI=1S/C24H22N4O3S/c1-2-16-6-5-7-19(14-16)26-22(30)17-8-10-18(11-9-17)25-21(29)15-20-23(31)27-24(32-20)28-12-3-4-13-28/h1,5-11,14,20H,3-4,12-13,15H2,(H,25,29)(H,26,30)
InChIKeyXJOXZOJBMHNBIX-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.34
Rot. Bonds5

About N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (PubChem CID 55520224) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
PubChem CID55520224
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1
InChIInChI=1S/C24H22N4O3S/c1-2-16-6-5-7-19(14-16)26-22(30)17-8-10-18(11-9-17)25-21(29)15-20-23(31)27-24(32-20)28-12-3-4-13-28/h1,5-11,14,20H,3-4,12-13,15H2,(H,25,29)(H,26,30)
InChIKeyXJOXZOJBMHNBIX-UHFFFAOYSA-N
XLogP3.34
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 26202131
N-(4-chlorophenyl)-3-[[2-[(5R)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 40972701
N-(4-ethylphenyl)-3-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 46531785
N-(3-chloro-4-methylphenyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 45354187
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 41060307
N-methyl-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 7612288
N-ethyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 24982889
N-(3-chloro-2-methylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 46636062
N-[3-(azocane-1-carbonyl)phenyl]-2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 55374570
3-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-prop-2-enylbenzamide
CID 46531753
N-[(3-fluorophenyl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 46590082
2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-N-[4-[[(2-phenylacetyl)amino]carbamoyl]phenyl]acetamide
CID 46650936

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (CID 55520224) is N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is C#Cc1cccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The InChIKey is XJOXZOJBMHNBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-2-16-6-5-7-19(14-16)26-22(30)17-8-10-18(11-9-17)25-21(29)15-20-23(31)27-24(32-20)28-12-3-4-13-28/h1,5-11,14,20H,3-4,12-13,15H2,(H,25,29)(H,26,30).
What are the key properties of N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide has a molecular weight of 446.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 55520224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).