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

C20H26N6O2S2 — CID 22971102

IUPAC1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESO=C(NCCc1cnc[nH]1)Nc1ncc(SCc2ncc(CC3CCCCC3)o2)s1
InChIInChI=1S/C20H26N6O2S2/c27-19(22-7-6-15-9-21-13-25-15)26-20-24-11-18(30-20)29-12-17-23-10-16(28-17)8-14-4-2-1-3-5-14/h9-11,13-14H,1-8,12H2,(H,21,25)(H2,22,24,26,27)
InChIKeyXYEVSXHWJNUWJI-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.63
Rot. Bonds9

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

1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 22971102) has the molecular formula C20H26N6O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
PubChem CID22971102
Molecular FormulaC20H26N6O2S2
Molecular Weight446.60 g/mol
Exact Mass446.16
IUPAC Name1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESO=C(NCCc1cnc[nH]1)Nc1ncc(SCc2ncc(CC3CCCCC3)o2)s1
InChIInChI=1S/C20H26N6O2S2/c27-19(22-7-6-15-9-21-13-25-15)26-20-24-11-18(30-20)29-12-17-23-10-16(28-17)8-14-4-2-1-3-5-14/h9-11,13-14H,1-8,12H2,(H,21,25)(H2,22,24,26,27)
InChIKeyXYEVSXHWJNUWJI-UHFFFAOYSA-N
XLogP4.63
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(1H-imidazol-5-yl)ethyl]urea?
The IUPAC name of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (CID 22971102) is 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-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-(1H-imidazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is O=C(NCCc1cnc[nH]1)Nc1ncc(SCc2ncc(CC3CCCCC3)o2)s1.
What is the InChIKey of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The InChIKey is XYEVSXHWJNUWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S2/c27-19(22-7-6-15-9-21-13-25-15)26-20-24-11-18(30-20)29-12-17-23-10-16(28-17)8-14-4-2-1-3-5-14/h9-11,13-14H,1-8,12H2,(H,21,25)(H2,22,24,26,27).
What are the key properties of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 446.60 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 22971102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).