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

C21H25ClN6O3S2 — CID 71602685

IUPACN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(Cc2ccc(S(N)(=O)=O)cc2)s1.Cl
InChIInChI=1S/C21H24N6O3S2.ClH/c1-13(28)25-21-27-18(11-6-14-2-7-16(8-3-14)26-20(22)23)19(31-21)12-15-4-9-17(10-5-15)32(24,29)30;/h2-5,7-10H,6,11-12H2,1H3,(H4,22,23,26)(H2,24,29,30)(H,25,27,28);1H
InChIKeySWROQLKQUYQHOP-UHFFFAOYSA-N
MW509.06 g/mol
LogP2.45
Rot. Bonds8

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

N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride (PubChem CID 71602685) has the molecular formula C21H25ClN6O3S2 and a molecular weight of 509.06 g/mol. Its IUPAC name is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
PubChem CID71602685
Molecular FormulaC21H25ClN6O3S2
Molecular Weight509.06 g/mol
Exact Mass508.11
IUPAC NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(Cc2ccc(S(N)(=O)=O)cc2)s1.Cl
InChIInChI=1S/C21H24N6O3S2.ClH/c1-13(28)25-21-27-18(11-6-14-2-7-16(8-3-14)26-20(22)23)19(31-21)12-15-4-9-17(10-5-15)32(24,29)30;/h2-5,7-10H,6,11-12H2,1H3,(H4,22,23,26)(H2,24,29,30)(H,25,27,28);1H
InChIKeySWROQLKQUYQHOP-UHFFFAOYSA-N
XLogP2.45
TPSA166.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.06
LogP ≤ 52.45
H-Bond Donors ≤ 54
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-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
The IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride (CID 71602685) is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride is CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(Cc2ccc(S(N)(=O)=O)cc2)s1.Cl.
What is the InChIKey of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
The InChIKey is SWROQLKQUYQHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S2.ClH/c1-13(28)25-21-27-18(11-6-14-2-7-16(8-3-14)26-20(22)23)19(31-21)12-15-4-9-17(10-5-15)32(24,29)30;/h2-5,7-10H,6,11-12H2,1H3,(H4,22,23,26)(H2,24,29,30)(H,25,27,28);1H.
What are the key properties of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride?
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride has a molecular weight of 509.06 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 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-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 71602685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).