N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide

C24H28N6O4S2 — CID 11706391

IUPACN-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C24H28N6O4S2/c1-15(31)27-24-29-20(13-6-16-4-9-18(10-5-16)28-23(25)26)21(35-24)14-30(2)22(32)17-7-11-19(12-8-17)36(3,33)34/h4-5,7-12H,6,13-14H2,1-3H3,(H4,25,26,28)(H,27,29,31)
InChIKeyOYSAISOGWWMOSE-UHFFFAOYSA-N
MW528.66 g/mol
LogP2.47
Rot. Bonds9

About N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide

N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide (PubChem CID 11706391) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
PubChem CID11706391
Molecular FormulaC24H28N6O4S2
Molecular Weight528.66 g/mol
Exact Mass528.16
IUPAC NameN-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C24H28N6O4S2/c1-15(31)27-24-29-20(13-6-16-4-9-18(10-5-16)28-23(25)26)21(35-24)14-30(2)22(32)17-7-11-19(12-8-17)36(3,33)34/h4-5,7-12H,6,13-14H2,1-3H3,(H4,25,26,28)(H,27,29,31)
InChIKeyOYSAISOGWWMOSE-UHFFFAOYSA-N
XLogP2.47
TPSA160.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 86616200
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345
O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
CID 141229615
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
CID 143109778
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide
CID 142927520
(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 58720277
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 89231767
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 89231747
4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide
CID 143109745
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607

Frequently Asked Questions

What is the IUPAC name of N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide?
The IUPAC name of N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide (CID 11706391) is N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide?
The canonical SMILES for N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide is CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide?
The InChIKey is OYSAISOGWWMOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2/c1-15(31)27-24-29-20(13-6-16-4-9-18(10-5-16)28-23(25)26)21(35-24)14-30(2)22(32)17-7-11-19(12-8-17)36(3,33)34/h4-5,7-12H,6,13-14H2,1-3H3,(H4,25,26,28)(H,27,29,31).
What are the key properties of N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide?
N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide has a molecular weight of 528.66 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide is sourced from PubChem (CID 11706391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).