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

C15H18N4O3S — CID 154788276

IUPAC1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESO=C(NCc1noc2c1COCC2)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C15H18N4O3S/c20-14(18-15-17-10-3-1-2-4-13(10)23-15)16-7-11-9-8-21-6-5-12(9)22-19-11/h1-8H2,(H2,16,17,18,20)
InChIKeyLFSPIWMVRGDDQI-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.40
Rot. Bonds3

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

1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 154788276) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID154788276
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESO=C(NCc1noc2c1COCC2)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C15H18N4O3S/c20-14(18-15-17-10-3-1-2-4-13(10)23-15)16-7-11-9-8-21-6-5-12(9)22-19-11/h1-8H2,(H2,16,17,18,20)
InChIKeyLFSPIWMVRGDDQI-UHFFFAOYSA-N
XLogP2.40
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 154788276) is 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is O=C(NCc1noc2c1COCC2)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is LFSPIWMVRGDDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c20-14(18-15-17-10-3-1-2-4-13(10)23-15)16-7-11-9-8-21-6-5-12(9)22-19-11/h1-8H2,(H2,16,17,18,20).
What are the key properties of 1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 334.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 154788276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).