1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea

C20H21ClN6OS — CID 59615739

IUPAC1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCCn1c(C)nc(CCNC(=O)Nc2nc(C)c(C#Cc3ccncc3)s2)c1Cl
InChIInChI=1S/C20H21ClN6OS/c1-4-27-14(3)25-16(18(27)21)9-12-23-19(28)26-20-24-13(2)17(29-20)6-5-15-7-10-22-11-8-15/h7-8,10-11H,4,9,12H2,1-3H3,(H2,23,24,26,28)
InChIKeyUOSWSXKJFYJYGR-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.79
Rot. Bonds5

About 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea

1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea (PubChem CID 59615739) has the molecular formula C20H21ClN6OS and a molecular weight of 428.95 g/mol. Its IUPAC name is 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
PubChem CID59615739
Molecular FormulaC20H21ClN6OS
Molecular Weight428.95 g/mol
Exact Mass428.12
IUPAC Name1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCCn1c(C)nc(CCNC(=O)Nc2nc(C)c(C#Cc3ccncc3)s2)c1Cl
InChIInChI=1S/C20H21ClN6OS/c1-4-27-14(3)25-16(18(27)21)9-12-23-19(28)26-20-24-13(2)17(29-20)6-5-15-7-10-22-11-8-15/h7-8,10-11H,4,9,12H2,1-3H3,(H2,23,24,26,28)
InChIKeyUOSWSXKJFYJYGR-UHFFFAOYSA-N
XLogP3.79
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea (CID 59615739) is 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea is CCn1c(C)nc(CCNC(=O)Nc2nc(C)c(C#Cc3ccncc3)s2)c1Cl.
What is the InChIKey of 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
The InChIKey is UOSWSXKJFYJYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6OS/c1-4-27-14(3)25-16(18(27)21)9-12-23-19(28)26-20-24-13(2)17(29-20)6-5-15-7-10-22-11-8-15/h7-8,10-11H,4,9,12H2,1-3H3,(H2,23,24,26,28).
What are the key properties of 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea?
1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea has a molecular weight of 428.95 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-1-ethyl-2-methylimidazol-4-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).