1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

C13H15ClN4O2S — CID 71850958

IUPAC1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)NCCOc2ncccc2Cl)s1
InChIInChI=1S/C13H15ClN4O2S/c1-9-7-17-11(21-9)8-18-13(19)16-5-6-20-12-10(14)3-2-4-15-12/h2-4,7H,5-6,8H2,1H3,(H2,16,18,19)
InChIKeyNZYNUISPAVLMGV-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.38
Rot. Bonds6

About 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 71850958) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID71850958
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)NCCOc2ncccc2Cl)s1
InChIInChI=1S/C13H15ClN4O2S/c1-9-7-17-11(21-9)8-18-13(19)16-5-6-20-12-10(14)3-2-4-15-12/h2-4,7H,5-6,8H2,1H3,(H2,16,18,19)
InChIKeyNZYNUISPAVLMGV-UHFFFAOYSA-N
XLogP2.38
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (CID 71850958) is 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is Cc1cnc(CNC(=O)NCCOc2ncccc2Cl)s1.
What is the InChIKey of 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is NZYNUISPAVLMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-9-7-17-11(21-9)8-18-13(19)16-5-6-20-12-10(14)3-2-4-15-12/h2-4,7H,5-6,8H2,1H3,(H2,16,18,19).
What are the key properties of 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 326.81 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 71850958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).