1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea

C21H28N6O2S — CID 142682136

IUPAC1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea
SMILESCc1ccc(N(C)c2ccc3nc(NC(=O)NCCCN(C)CCO)sc3n2)cc1
InChIInChI=1S/C21H28N6O2S/c1-15-5-7-16(8-6-15)27(3)18-10-9-17-19(24-18)30-21(23-17)25-20(29)22-11-4-12-26(2)13-14-28/h5-10,28H,4,11-14H2,1-3H3,(H2,22,23,25,29)
InChIKeyYQAHYHTWVMNXIK-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.20
Rot. Bonds9

About 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea

1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea (PubChem CID 142682136) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea
PubChem CID142682136
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea
SMILESCc1ccc(N(C)c2ccc3nc(NC(=O)NCCCN(C)CCO)sc3n2)cc1
InChIInChI=1S/C21H28N6O2S/c1-15-5-7-16(8-6-15)27(3)18-10-9-17-19(24-18)30-21(23-17)25-20(29)22-11-4-12-26(2)13-14-28/h5-10,28H,4,11-14H2,1-3H3,(H2,22,23,25,29)
InChIKeyYQAHYHTWVMNXIK-UHFFFAOYSA-N
XLogP3.20
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea?
The IUPAC name of 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea (CID 142682136) is 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea.
What is the SMILES notation for 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea?
The canonical SMILES for 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea is Cc1ccc(N(C)c2ccc3nc(NC(=O)NCCCN(C)CCO)sc3n2)cc1.
What is the InChIKey of 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea?
The InChIKey is YQAHYHTWVMNXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-15-5-7-16(8-6-15)27(3)18-10-9-17-19(24-18)30-21(23-17)25-20(29)22-11-4-12-26(2)13-14-28/h5-10,28H,4,11-14H2,1-3H3,(H2,22,23,25,29).
What are the key properties of 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea?
1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea has a molecular weight of 428.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea is sourced from PubChem (CID 142682136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).