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

C17H22N6O2S2 — CID 22971051

IUPAC1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)NCCc3cnc[nH]3)s2)o1
InChIInChI=1S/C17H22N6O2S2/c1-17(2,3)12-7-20-13(25-12)9-26-14-8-21-16(27-14)23-15(24)19-5-4-11-6-18-10-22-11/h6-8,10H,4-5,9H2,1-3H3,(H,18,22)(H2,19,21,23,24)
InChIKeyXPRLFVZFQKKENN-UHFFFAOYSA-N
MW406.54 g/mol
LogP3.81
Rot. Bonds7

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

1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 22971051) has the molecular formula C17H22N6O2S2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-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-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
PubChem CID22971051
Molecular FormulaC17H22N6O2S2
Molecular Weight406.54 g/mol
Exact Mass406.12
IUPAC Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)NCCc3cnc[nH]3)s2)o1
InChIInChI=1S/C17H22N6O2S2/c1-17(2,3)12-7-20-13(25-12)9-26-14-8-21-16(27-14)23-15(24)19-5-4-11-6-18-10-22-11/h6-8,10H,4-5,9H2,1-3H3,(H,18,22)(H2,19,21,23,24)
InChIKeyXPRLFVZFQKKENN-UHFFFAOYSA-N
XLogP3.81
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-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-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (CID 22971051) is 1-[5-[(5-tert-butyl-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-tert-butyl-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-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is CC(C)(C)c1cnc(CSc2cnc(NC(=O)NCCc3cnc[nH]3)s2)o1.
What is the InChIKey of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The InChIKey is XPRLFVZFQKKENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S2/c1-17(2,3)12-7-20-13(25-12)9-26-14-8-21-16(27-14)23-15(24)19-5-4-11-6-18-10-22-11/h6-8,10H,4-5,9H2,1-3H3,(H,18,22)(H2,19,21,23,24).
What are the key properties of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 406.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 22971051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).