1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

C17H17N5O3S — CID 166962931

IUPAC1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCOCCOc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C17H17N5O3S/c1-24-10-11-25-14-4-2-13(3-5-14)19-16(23)20-17-22-21-15(26-17)12-6-8-18-9-7-12/h2-9H,10-11H2,1H3,(H2,19,20,22,23)
InChIKeyWUEHJIGGBLQXMT-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.27
Rot. Bonds7

About 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 166962931) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID166962931
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCOCCOc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C17H17N5O3S/c1-24-10-11-25-14-4-2-13(3-5-14)19-16(23)20-17-22-21-15(26-17)12-6-8-18-9-7-12/h2-9H,10-11H2,1H3,(H2,19,20,22,23)
InChIKeyWUEHJIGGBLQXMT-UHFFFAOYSA-N
XLogP3.27
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
N-(3-chloro-4-methoxyphenyl)-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine
CID 5301279
N-(5-Pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-2-o-tolyloxy-acetamide
CID 929361
1-Allyl-3-(4-methoxy-phenyl)-1-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-urea
CID 1076247
2-(4-fluorophenoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1402105
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-[4-(pyridin-4-ylmethoxy)-phenyl]-urea
CID 17941464
N-(4-ethoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1220734
1-(4-Methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
CID 705307
N-(4-methoxyphenyl)-2-{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1150544
N-(2-Methoxy-ethyl)-2-phenoxy-N-(5-pyridin-3-yl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 644535
N-Ethyl-2-phenoxy-N-(5-pyridin-3-yl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 655154
2-(2-Fluoro-phenoxy)-N-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 921459

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (CID 166962931) is 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is COCCOc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is WUEHJIGGBLQXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-24-10-11-25-14-4-2-13(3-5-14)19-16(23)20-17-22-21-15(26-17)12-6-8-18-9-7-12/h2-9H,10-11H2,1H3,(H2,19,20,22,23).
What are the key properties of 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 371.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 166962931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).