1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea

C21H28N6O2S2 — CID 22971104

IUPAC1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea
SMILESCn1cnc(CCNC(=O)Nc2ncc(SCc3ncc(CC4CCCCC4)o3)s2)c1
InChIInChI=1S/C21H28N6O2S2/c1-27-12-16(25-14-27)7-8-22-20(28)26-21-24-11-19(31-21)30-13-18-23-10-17(29-18)9-15-5-3-2-4-6-15/h10-12,14-15H,2-9,13H2,1H3,(H2,22,24,26,28)
InChIKeyLEDJUBAJQNKDQC-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.64
Rot. Bonds9

About 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea

1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea (PubChem CID 22971104) has the molecular formula C21H28N6O2S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea
PubChem CID22971104
Molecular FormulaC21H28N6O2S2
Molecular Weight460.63 g/mol
Exact Mass460.17
IUPAC Name1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea
SMILESCn1cnc(CCNC(=O)Nc2ncc(SCc3ncc(CC4CCCCC4)o3)s2)c1
InChIInChI=1S/C21H28N6O2S2/c1-27-12-16(25-14-27)7-8-22-20(28)26-21-24-11-19(31-21)30-13-18-23-10-17(29-18)9-15-5-3-2-4-6-15/h10-12,14-15H,2-9,13H2,1H3,(H2,22,24,26,28)
InChIKeyLEDJUBAJQNKDQC-UHFFFAOYSA-N
XLogP4.64
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea?
The IUPAC name of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea (CID 22971104) is 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea is Cn1cnc(CCNC(=O)Nc2ncc(SCc3ncc(CC4CCCCC4)o3)s2)c1.
What is the InChIKey of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea?
The InChIKey is LEDJUBAJQNKDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S2/c1-27-12-16(25-14-27)7-8-22-20(28)26-21-24-11-19(31-21)30-13-18-23-10-17(29-18)9-15-5-3-2-4-6-15/h10-12,14-15H,2-9,13H2,1H3,(H2,22,24,26,28).
What are the key properties of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea?
1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea has a molecular weight of 460.63 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea is sourced from PubChem (CID 22971104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).