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

C13H16N4O4S — CID 138025312

IUPAC1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[5-(methoxymethyl)-1,3-thiazol-2-yl]urea
SMILESCOCc1cnc(NC(=O)NCc2noc3c2COCC3)s1
InChIInChI=1S/C13H16N4O4S/c1-19-6-8-4-15-13(22-8)16-12(18)14-5-10-9-7-20-3-2-11(9)21-17-10/h4H,2-3,5-7H2,1H3,(H2,14,15,16,18)
InChIKeyNFEGOVVFTIHBKJ-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.67
Rot. Bonds5

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

1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[5-(methoxymethyl)-1,3-thiazol-2-yl]urea (PubChem CID 138025312) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[5-(methoxymethyl)-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-(methoxymethyl)-1,3-thiazol-2-yl]urea
PubChem CID138025312
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[5-(methoxymethyl)-1,3-thiazol-2-yl]urea
SMILESCOCc1cnc(NC(=O)NCc2noc3c2COCC3)s1
InChIInChI=1S/C13H16N4O4S/c1-19-6-8-4-15-13(22-8)16-12(18)14-5-10-9-7-20-3-2-11(9)21-17-10/h4H,2-3,5-7H2,1H3,(H2,14,15,16,18)
InChIKeyNFEGOVVFTIHBKJ-UHFFFAOYSA-N
XLogP1.67
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.67
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-(methoxymethyl)-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-(methoxymethyl)-1,3-thiazol-2-yl]urea (CID 138025312) is 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1,3-thiazol-2-yl]urea is COCc1cnc(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-(methoxymethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is NFEGOVVFTIHBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-19-6-8-4-15-13(22-8)16-12(18)14-5-10-9-7-20-3-2-11(9)21-17-10/h4H,2-3,5-7H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[5-(methoxymethyl)-1,3-thiazol-2-yl]urea?
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[5-(methoxymethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 324.36 g/mol, XLogP of 1.67, 5 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-(methoxymethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 138025312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).