N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide

C26H23N5O3S — CID 505198

IUPACN,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cccc(-c3nccs3)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C26H23N5O3S/c1-30(2)26(34)20-8-4-9-21(15-20)31(23(33)16-22(32)24-27-10-5-11-28-24)17-18-6-3-7-19(14-18)25-29-12-13-35-25/h3-15H,16-17H2,1-2H3
InChIKeyLUGKLVYBSFZFLN-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.11
Rot. Bonds8

About N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide

N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide (PubChem CID 505198) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide
PubChem CID505198
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC NameN,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cccc(-c3nccs3)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C26H23N5O3S/c1-30(2)26(34)20-8-4-9-21(15-20)31(23(33)16-22(32)24-27-10-5-11-28-24)17-18-6-3-7-19(14-18)25-29-12-13-35-25/h3-15H,16-17H2,1-2H3
InChIKeyLUGKLVYBSFZFLN-UHFFFAOYSA-N
XLogP4.11
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(5-(3-(1-(pyrimidin-2-yl)piperazine-4-carbonyl)benzylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 44410456
N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide
CID 25354220
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 127035034
[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[(3-pyrimidin-2-ylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 177642823
N-[3-(4-methylthiazol-2-yl)phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505096
N,N-Dimethyl-3-[(3-oxo-3-pyrimidin-2-yl-propionyl)-(3-trifluoromethyl-benzyl)-amino]-benzamide
CID 505196
N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505197
N-[2-[4-(2-aminothiazol-4-yl)anilino]-2-oxo-ethyl]-N-benzyl-pyrimidine-4-carboxamide
CID 5272452
N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-yl-propanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]allyl]amino]benzamide
CID 6478536
N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 22019066
1-[3-Fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone
CID 58318765
2-[2-Fluoro-5-(methylcarbamoyl)anilino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 59145721

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide?
The IUPAC name of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide (CID 505198) is N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide is CN(C)C(=O)c1cccc(N(Cc2cccc(-c3nccs3)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide?
The InChIKey is LUGKLVYBSFZFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-30(2)26(34)20-8-4-9-21(15-20)31(23(33)16-22(32)24-27-10-5-11-28-24)17-18-6-3-7-19(14-18)25-29-12-13-35-25/h3-15H,16-17H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide?
N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide has a molecular weight of 485.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide is sourced from PubChem (CID 505198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).