2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine

C40H44ClN7O4S — CID 91352449

IUPAC2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine
SMILESC/N=c1\sc2ccccc2n1C.Cc1ccc(C(O)CCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3nnc4ccccc43)c2)c(C)c1
InChIInChI=1S/C31H34ClN5O4.C9H10N2S/c1-18-10-12-21(19(2)16-18)26(38)14-15-27(39)33-20-11-13-22(32)24(17-20)34-30(41)28(29(40)31(3,4)5)37-25-9-7-6-8-23(25)35-36-37;1-10-9-11(2)7-5-3-4-6-8(7)12-9/h6-13,16-17,26,28,38H,14-15H2,1-5H3,(H,33,39)(H,34,41);3-6H,1-2H3/b;10-9-
InChIKeyKXPRCSVRXNDGCY-SVMKZPJVSA-N
MW754.36 g/mol
LogP7.72
Rot. Bonds9

About 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine

2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine (PubChem CID 91352449) has the molecular formula C40H44ClN7O4S and a molecular weight of 754.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine
PubChem CID91352449
Molecular FormulaC40H44ClN7O4S
Molecular Weight754.36 g/mol
Exact Mass753.29
IUPAC Name2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine
SMILESC/N=c1\sc2ccccc2n1C.Cc1ccc(C(O)CCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3nnc4ccccc43)c2)c(C)c1
InChIInChI=1S/C31H34ClN5O4.C9H10N2S/c1-18-10-12-21(19(2)16-18)26(38)14-15-27(39)33-20-11-13-22(32)24(17-20)34-30(41)28(29(40)31(3,4)5)37-25-9-7-6-8-23(25)35-36-37;1-10-9-11(2)7-5-3-4-6-8(7)12-9/h6-13,16-17,26,28,38H,14-15H2,1-5H3,(H,33,39)(H,34,41);3-6H,1-2H3/b;10-9-
InChIKeyKXPRCSVRXNDGCY-SVMKZPJVSA-N
XLogP7.72
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.36
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine 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

2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate
CID 91336505
2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 20717516
2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate
CID 157060667
2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;4-[4-[(Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid;4-[4-[(5Z)-5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid;4-[4-[(3Z)-3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid;5-chloro-2-[3-(5-chloro-1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole;N,3-dimethyl-1,3-benzothiazol-2-imine;ethyl sulfate;4-[(5Z)-5-[3-[6-hydroxy-2-[4-(hydroxymethoxy)phenyl]-4-methyl-3-oxo-7,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]prop-2-enylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid;methane
CID 159475095
N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide
CID 20693827
(2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate
CID 139067782
N-[4-chloro-3-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54831351
2-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 856334
N-(2-chloro-5-methylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 22947164
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4782954
N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide
CID 23800699

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine (CID 91352449) is 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine is C/N=c1\sc2ccccc2n1C.Cc1ccc(C(O)CCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3nnc4ccccc43)c2)c(C)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine?
The InChIKey is KXPRCSVRXNDGCY-SVMKZPJVSA-N. The full InChI is InChI=1S/C31H34ClN5O4.C9H10N2S/c1-18-10-12-21(19(2)16-18)26(38)14-15-27(39)33-20-11-13-22(32)24(17-20)34-30(41)28(29(40)31(3,4)5)37-25-9-7-6-8-23(25)35-36-37;1-10-9-11(2)7-5-3-4-6-8(7)12-9/h6-13,16-17,26,28,38H,14-15H2,1-5H3,(H,33,39)(H,34,41);3-6H,1-2H3/b;10-9-.
What are the key properties of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine?
2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine has a molecular weight of 754.36 g/mol, XLogP of 7.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 91352449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).