N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide

C21H19N7O2S — CID 143408806

IUPACN-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESNCCNCc1csc2nc(-c3ccccc3NC(=O)c3ccc4nonc4c3)cn12
InChIInChI=1S/C21H19N7O2S/c22-7-8-23-10-14-12-31-21-25-19(11-28(14)21)15-3-1-2-4-16(15)24-20(29)13-5-6-17-18(9-13)27-30-26-17/h1-6,9,11-12,23H,7-8,10,22H2,(H,24,29)
InChIKeyPYXIPTQUUITCLU-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.90
Rot. Bonds7

About N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide

N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 143408806) has the molecular formula C21H19N7O2S and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID143408806
Molecular FormulaC21H19N7O2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC NameN-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESNCCNCc1csc2nc(-c3ccccc3NC(=O)c3ccc4nonc4c3)cn12
InChIInChI=1S/C21H19N7O2S/c22-7-8-23-10-14-12-31-21-25-19(11-28(14)21)15-3-1-2-4-16(15)24-20(29)13-5-6-17-18(9-13)27-30-26-17/h1-6,9,11-12,23H,7-8,10,22H2,(H,24,29)
InChIKeyPYXIPTQUUITCLU-UHFFFAOYSA-N
XLogP2.90
TPSA123.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 143408806) is N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide is NCCNCc1csc2nc(-c3ccccc3NC(=O)c3ccc4nonc4c3)cn12.
What is the InChIKey of N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is PYXIPTQUUITCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2S/c22-7-8-23-10-14-12-31-21-25-19(11-28(14)21)15-3-1-2-4-16(15)24-20(29)13-5-6-17-18(9-13)27-30-26-17/h1-6,9,11-12,23H,7-8,10,22H2,(H,24,29).
What are the key properties of N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2-aminoethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 143408806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).