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

C19H22N4O2S2 — CID 22970823

IUPAC1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea
SMILESCCc1cnc(CSc2cnc(NC(=O)NC(C)(C)c3ccccc3)s2)o1
InChIInChI=1S/C19H22N4O2S2/c1-4-14-10-20-15(25-14)12-26-16-11-21-18(27-16)22-17(24)23-19(2,3)13-8-6-5-7-9-13/h5-11H,4,12H2,1-3H3,(H2,21,22,23,24)
InChIKeyJSJSCVSAPBZLCH-UHFFFAOYSA-N
MW402.55 g/mol
LogP5.04
Rot. Bonds7

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

1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea (PubChem CID 22970823) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea
PubChem CID22970823
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea
SMILESCCc1cnc(CSc2cnc(NC(=O)NC(C)(C)c3ccccc3)s2)o1
InChIInChI=1S/C19H22N4O2S2/c1-4-14-10-20-15(25-14)12-26-16-11-21-18(27-16)22-17(24)23-19(2,3)13-8-6-5-7-9-13/h5-11H,4,12H2,1-3H3,(H2,21,22,23,24)
InChIKeyJSJSCVSAPBZLCH-UHFFFAOYSA-N
XLogP5.04
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea?
The IUPAC name of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea (CID 22970823) is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea.
What is the SMILES notation for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea?
The canonical SMILES for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea is CCc1cnc(CSc2cnc(NC(=O)NC(C)(C)c3ccccc3)s2)o1.
What is the InChIKey of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea?
The InChIKey is JSJSCVSAPBZLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-4-14-10-20-15(25-14)12-26-16-11-21-18(27-16)22-17(24)23-19(2,3)13-8-6-5-7-9-13/h5-11H,4,12H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea?
1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea has a molecular weight of 402.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-phenylpropan-2-yl)urea is sourced from PubChem (CID 22970823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).