1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea

C12H14N4O4S — CID 154787883

IUPAC1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea
SMILESCOc1cnc(NC(=O)NCc2noc3c2COCC3)s1
InChIInChI=1S/C12H14N4O4S/c1-18-10-5-14-12(21-10)15-11(17)13-4-8-7-6-19-3-2-9(7)20-16-8/h5H,2-4,6H2,1H3,(H2,13,14,15,17)
InChIKeyJJFJOGNTQRRLSA-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.53
Rot. Bonds4

About 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea

1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea (PubChem CID 154787883) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea
PubChem CID154787883
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea
SMILESCOc1cnc(NC(=O)NCc2noc3c2COCC3)s1
InChIInChI=1S/C12H14N4O4S/c1-18-10-5-14-12(21-10)15-11(17)13-4-8-7-6-19-3-2-9(7)20-16-8/h5H,2-4,6H2,1H3,(H2,13,14,15,17)
InChIKeyJJFJOGNTQRRLSA-UHFFFAOYSA-N
XLogP1.53
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea (CID 154787883) is 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea is COc1cnc(NC(=O)NCc2noc3c2COCC3)s1.
What is the InChIKey of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea?
The InChIKey is JJFJOGNTQRRLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-18-10-5-14-12(21-10)15-11(17)13-4-8-7-6-19-3-2-9(7)20-16-8/h5H,2-4,6H2,1H3,(H2,13,14,15,17).
What are the key properties of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea?
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea has a molecular weight of 310.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 154787883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).