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

C15H14N4O3S — CID 167958131

IUPAC1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea
SMILESO=C(NCc1noc2c1COCC2)Nc1nsc2ccccc12
InChIInChI=1S/C15H14N4O3S/c20-15(17-14-9-3-1-2-4-13(9)23-19-14)16-7-11-10-8-21-6-5-12(10)22-18-11/h1-4H,5-8H2,(H2,16,17,19,20)
InChIKeyPJEDNRRIBXYSLW-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.68
Rot. Bonds3

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

1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea (PubChem CID 167958131) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea
PubChem CID167958131
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea
SMILESO=C(NCc1noc2c1COCC2)Nc1nsc2ccccc12
InChIInChI=1S/C15H14N4O3S/c20-15(17-14-9-3-1-2-4-13(9)23-19-14)16-7-11-10-8-21-6-5-12(10)22-18-11/h1-4H,5-8H2,(H2,16,17,19,20)
InChIKeyPJEDNRRIBXYSLW-UHFFFAOYSA-N
XLogP2.68
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(2-methylquinolin-4-yl)urea
CID 154770302
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(5-ethyl-2-pyridinyl)urea
CID 138026074
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
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-(2-propan-2-yloxy-4-pyridinyl)urea
CID 138025032
1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)-3-[4-[(dimethylamino)methyl]-2-pyridinyl]urea
CID 138025925
6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 155969899
1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol
CID 136569511
1-(2,6-difluorophenyl)-2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)ethanol
CID 138017546
1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea
CID 138025654
1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea
CID 126458830
2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126950967
N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 93060275

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea?
The IUPAC name of 1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea (CID 167958131) is 1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea?
The canonical SMILES for 1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea is O=C(NCc1noc2c1COCC2)Nc1nsc2ccccc12.
What is the InChIKey of 1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea?
The InChIKey is PJEDNRRIBXYSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-15(17-14-9-3-1-2-4-13(9)23-19-14)16-7-11-10-8-21-6-5-12(10)22-18-11/h1-4H,5-8H2,(H2,16,17,19,20).
What are the key properties of 1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea?
1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea has a molecular weight of 330.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea is sourced from PubChem (CID 167958131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).