N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide

C17H20N6O3S — CID 19774283

IUPACN-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(CCO)CCO)ccc1/N=N/c1snc(C)c1C#N
InChIInChI=1S/C17H20N6O3S/c1-11-14(10-18)17(27-22-11)21-20-15-4-3-13(9-16(15)19-12(2)26)23(5-7-24)6-8-25/h3-4,9,24-25H,5-8H2,1-2H3,(H,19,26)/b21-20+
InChIKeyOGBQMFQUVVEUFD-QZQOTICOSA-N
MW388.45 g/mol
LogP2.49
Rot. Bonds8

About N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide

N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide (PubChem CID 19774283) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
PubChem CID19774283
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC NameN-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(CCO)CCO)ccc1/N=N/c1snc(C)c1C#N
InChIInChI=1S/C17H20N6O3S/c1-11-14(10-18)17(27-22-11)21-20-15-4-3-13(9-16(15)19-12(2)26)23(5-7-24)6-8-25/h3-4,9,24-25H,5-8H2,1-2H3,(H,19,26)/b21-20+
InChIKeyOGBQMFQUVVEUFD-QZQOTICOSA-N
XLogP2.49
TPSA134.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide (CID 19774283) is N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide is CC(=O)Nc1cc(N(CCO)CCO)ccc1/N=N/c1snc(C)c1C#N.
What is the InChIKey of N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The InChIKey is OGBQMFQUVVEUFD-QZQOTICOSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-11-14(10-18)17(27-22-11)21-20-15-4-3-13(9-16(15)19-12(2)26)23(5-7-24)6-8-25/h3-4,9,24-25H,5-8H2,1-2H3,(H,19,26)/b21-20+.
What are the key properties of N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide has a molecular weight of 388.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(2-hydroxyethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 19774283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).