1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea

C17H18ClN5O2S — CID 87307750

IUPAC1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3ccnc(Cl)c3)s2)o1
InChIInChI=1S/C17H18ClN5O2S/c1-3-12-9-21-14(25-12)5-7-20-16(24)23-17-22-10(2)15(26-17)11-4-6-19-13(18)8-11/h4,6,8-9H,3,5,7H2,1-2H3,(H2,20,22,23,24)
InChIKeyKGQKLBDFSVFJDG-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.08
Rot. Bonds6

About 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea

1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea (PubChem CID 87307750) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea
PubChem CID87307750
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3ccnc(Cl)c3)s2)o1
InChIInChI=1S/C17H18ClN5O2S/c1-3-12-9-21-14(25-12)5-7-20-16(24)23-17-22-10(2)15(26-17)11-4-6-19-13(18)8-11/h4,6,8-9H,3,5,7H2,1-2H3,(H2,20,22,23,24)
InChIKeyKGQKLBDFSVFJDG-UHFFFAOYSA-N
XLogP4.08
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?
The IUPAC name of 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea (CID 87307750) is 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3ccnc(Cl)c3)s2)o1.
What is the InChIKey of 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?
The InChIKey is KGQKLBDFSVFJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-3-12-9-21-14(25-12)5-7-20-16(24)23-17-22-10(2)15(26-17)11-4-6-19-13(18)8-11/h4,6,8-9H,3,5,7H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?
1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea has a molecular weight of 391.88 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea is sourced from PubChem (CID 87307750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).