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

C23H29ClN6O3S2 — CID 71602686

IUPACN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(Cc2ccc(S(=O)(=O)N(C)C)cc2)s1.Cl
InChIInChI=1S/C23H28N6O3S2.ClH/c1-15(30)26-23-28-20(13-8-16-4-9-18(10-5-16)27-22(24)25)21(33-23)14-17-6-11-19(12-7-17)34(31,32)29(2)3;/h4-7,9-12H,8,13-14H2,1-3H3,(H4,24,25,27)(H,26,28,30);1H
InChIKeyYUPZGEYJHYOBRQ-UHFFFAOYSA-N
MW537.11 g/mol
LogP3.05
Rot. Bonds9

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

N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride (PubChem CID 71602686) has the molecular formula C23H29ClN6O3S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
PubChem CID71602686
Molecular FormulaC23H29ClN6O3S2
Molecular Weight537.11 g/mol
Exact Mass536.14
IUPAC NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(Cc2ccc(S(=O)(=O)N(C)C)cc2)s1.Cl
InChIInChI=1S/C23H28N6O3S2.ClH/c1-15(30)26-23-28-20(13-8-16-4-9-18(10-5-16)27-22(24)25)21(33-23)14-17-6-11-19(12-7-17)34(31,32)29(2)3;/h4-7,9-12H,8,13-14H2,1-3H3,(H4,24,25,27)(H,26,28,30);1H
InChIKeyYUPZGEYJHYOBRQ-UHFFFAOYSA-N
XLogP3.05
TPSA143.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.11
LogP ≤ 53.05
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
The IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride (CID 71602686) is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride is CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(Cc2ccc(S(=O)(=O)N(C)C)cc2)s1.Cl.
What is the InChIKey of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
The InChIKey is YUPZGEYJHYOBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S2.ClH/c1-15(30)26-23-28-20(13-8-16-4-9-18(10-5-16)27-22(24)25)21(33-23)14-17-6-11-19(12-7-17)34(31,32)29(2)3;/h4-7,9-12H,8,13-14H2,1-3H3,(H4,24,25,27)(H,26,28,30);1H.
What are the key properties of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride has a molecular weight of 537.11 g/mol, XLogP of 3.05, 9 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-(dimethylsulfamoyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 71602686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).