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

C22H25N5O3S2 — CID 10344711

IUPACN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C22H25N5O3S2/c1-14(28)25-22-27-19(12-7-15-3-8-17(9-4-15)26-21(23)24)20(31-22)13-16-5-10-18(11-6-16)32(2,29)30/h3-6,8-11H,7,12-13H2,1-2H3,(H4,23,24,26)(H,25,27,28)
InChIKeyKGHOAUPVYIZJSU-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.79
Rot. Bonds8

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

N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 10344711) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID10344711
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C22H25N5O3S2/c1-14(28)25-22-27-19(12-7-15-3-8-17(9-4-15)26-21(23)24)20(31-22)13-16-5-10-18(11-6-16)32(2,29)30/h3-6,8-11H,7,12-13H2,1-2H3,(H4,23,24,26)(H,25,27,28)
InChIKeyKGHOAUPVYIZJSU-UHFFFAOYSA-N
XLogP2.79
TPSA140.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide 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-Methyl-1-[4-methyl-5-(methylsulfamoyl)thiazol-2-yl]-3-(4-phenylphenyl)urea
CID 491975
N-(4'-Methyl-2-(p-tolylamino)-[4,5'-bithiazol]-2'-yl)acetamide
CID 2898142
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 1132236
N-(4-(2-(4-((amino(imino)methyl)amino)phenyl)ethyl)-1,3-thiazol-2-yl)acetamide
CID 9817917
N-[5-benzyl-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 21914732
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 21914735
N-{4-[2-(4-{[amino(imino)methyl]amino}phenyl)ethyl]-5-[3-(methylsulfonyl)benzyl]-1,3-thiazol-2-yl}acetamide
CID 21914821
N-[4-(2-{4-[(iminomethyl)amino]phenyl)ethyl)-1,3-thiazol-2-yl]acetamide
CID 21914878
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[2-(4-methylsulfonylphenyl)ethyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 21914896
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 21915002
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 21915149
N-[4-[2-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 21915171

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 10344711) is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is KGHOAUPVYIZJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-14(28)25-22-27-19(12-7-15-3-8-17(9-4-15)26-21(23)24)20(31-22)13-16-5-10-18(11-6-16)32(2,29)30/h3-6,8-11H,7,12-13H2,1-2H3,(H4,23,24,26)(H,25,27,28).
What are the key properties of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 10344711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).