1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea

C17H16N6O2S2 — CID 22970821

IUPAC1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea
SMILESCCc1cnc(CSc2cnc(NC(=O)Nc3ccc4cn[nH]c4c3)s2)o1
InChIInChI=1S/C17H16N6O2S2/c1-2-12-7-18-14(25-12)9-26-15-8-19-17(27-15)22-16(24)21-11-4-3-10-6-20-23-13(10)5-11/h3-8H,2,9H2,1H3,(H,20,23)(H2,19,21,22,24)
InChIKeyMMLGULFJOQGVGK-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.51
Rot. Bonds6

About 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea

1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea (PubChem CID 22970821) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea.

Molecular Properties

Compound Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea
PubChem CID22970821
Molecular FormulaC17H16N6O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea
SMILESCCc1cnc(CSc2cnc(NC(=O)Nc3ccc4cn[nH]c4c3)s2)o1
InChIInChI=1S/C17H16N6O2S2/c1-2-12-7-18-14(25-12)9-26-15-8-19-17(27-15)22-16(24)21-11-4-3-10-6-20-23-13(10)5-11/h3-8H,2,9H2,1H3,(H,20,23)(H2,19,21,22,24)
InChIKeyMMLGULFJOQGVGK-UHFFFAOYSA-N
XLogP4.51
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(1H-indazol-6-yl)urea?
The IUPAC name of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea (CID 22970821) is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea.
What is the SMILES notation for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea?
The canonical SMILES for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea is CCc1cnc(CSc2cnc(NC(=O)Nc3ccc4cn[nH]c4c3)s2)o1.
What is the InChIKey of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea?
The InChIKey is MMLGULFJOQGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-2-12-7-18-14(25-12)9-26-15-8-19-17(27-15)22-16(24)21-11-4-3-10-6-20-23-13(10)5-11/h3-8H,2,9H2,1H3,(H,20,23)(H2,19,21,22,24).
What are the key properties of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea?
1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea has a molecular weight of 400.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1H-indazol-6-yl)urea is sourced from PubChem (CID 22970821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).