1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione

C24H24ClN5O3S — CID 147078614

IUPAC1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione
SMILESCCc1nc2ccc(Nc3nc(=O)n(CCCC(C)=O)c(=O)n3Cc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C24H24ClN5O3S/c1-3-21-27-19-11-10-18(13-20(19)34-21)26-22-28-23(32)29(12-4-5-15(2)31)24(33)30(22)14-16-6-8-17(25)9-7-16/h6-11,13H,3-5,12,14H2,1-2H3,(H,26,28,32)
InChIKeyBGLQADNJKIVBAS-UHFFFAOYSA-N
MW498.01 g/mol
LogP4.39
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione (PubChem CID 147078614) has the molecular formula C24H24ClN5O3S and a molecular weight of 498.01 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione
PubChem CID147078614
Molecular FormulaC24H24ClN5O3S
Molecular Weight498.01 g/mol
Exact Mass497.13
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione
SMILESCCc1nc2ccc(Nc3nc(=O)n(CCCC(C)=O)c(=O)n3Cc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C24H24ClN5O3S/c1-3-21-27-19-11-10-18(13-20(19)34-21)26-22-28-23(32)29(12-4-5-15(2)31)24(33)30(22)14-16-6-8-17(25)9-7-16/h6-11,13H,3-5,12,14H2,1-2H3,(H,26,28,32)
InChIKeyBGLQADNJKIVBAS-UHFFFAOYSA-N
XLogP4.39
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione
CID 118945477
ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
CID 130278346
1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione
CID 130278209
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 130278364
3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 58578545
3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 118945204
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 118945610
1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578712
1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione
CID 121295468
5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 130278616
ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate
CID 58578769
1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578869

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione (CID 147078614) is 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione is CCc1nc2ccc(Nc3nc(=O)n(CCCC(C)=O)c(=O)n3Cc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione?
The InChIKey is BGLQADNJKIVBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3S/c1-3-21-27-19-11-10-18(13-20(19)34-21)26-22-28-23(32)29(12-4-5-15(2)31)24(33)30(22)14-16-6-8-17(25)9-7-16/h6-11,13H,3-5,12,14H2,1-2H3,(H,26,28,32).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione has a molecular weight of 498.01 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(4-oxopentyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 147078614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).