1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea

C19H17N5O2S2 — CID 22970858

IUPAC1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea
SMILESCCc1cnc(CSc2cnc(NC(=O)Nc3ccc4ncccc4c3)s2)o1
InChIInChI=1S/C19H17N5O2S2/c1-2-14-9-21-16(26-14)11-27-17-10-22-19(28-17)24-18(25)23-13-5-6-15-12(8-13)4-3-7-20-15/h3-10H,2,11H2,1H3,(H2,22,23,24,25)
InChIKeyBGKSVLQMXWDAON-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.18
Rot. Bonds6

About 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea

1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea (PubChem CID 22970858) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea.

Molecular Properties

Compound Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea
PubChem CID22970858
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea
SMILESCCc1cnc(CSc2cnc(NC(=O)Nc3ccc4ncccc4c3)s2)o1
InChIInChI=1S/C19H17N5O2S2/c1-2-14-9-21-16(26-14)11-27-17-10-22-19(28-17)24-18(25)23-13-5-6-15-12(8-13)4-3-7-20-15/h3-10H,2,11H2,1H3,(H2,22,23,24,25)
InChIKeyBGKSVLQMXWDAON-UHFFFAOYSA-N
XLogP5.18
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
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-quinolin-6-ylurea?
The IUPAC name of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea (CID 22970858) is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea.
What is the SMILES notation for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea?
The canonical SMILES for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea is CCc1cnc(CSc2cnc(NC(=O)Nc3ccc4ncccc4c3)s2)o1.
What is the InChIKey of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea?
The InChIKey is BGKSVLQMXWDAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-2-14-9-21-16(26-14)11-27-17-10-22-19(28-17)24-18(25)23-13-5-6-15-12(8-13)4-3-7-20-15/h3-10H,2,11H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea?
1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-quinolin-6-ylurea has a molecular weight of 411.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 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-quinolin-6-ylurea is sourced from PubChem (CID 22970858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).