1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea

C12H20N4O4S — CID 159716218

IUPAC1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea
SMILESCCC1COc2c(S(=O)(=O)NC(=O)NC(C)C)cnn2C1
InChIInChI=1S/C12H20N4O4S/c1-4-9-6-16-11(20-7-9)10(5-13-16)21(18,19)15-12(17)14-8(2)3/h5,8-9H,4,6-7H2,1-3H3,(H2,14,15,17)
InChIKeyCOAZEPPLBFQCPM-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.70
Rot. Bonds4

About 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea

1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea (PubChem CID 159716218) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea
PubChem CID159716218
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea
SMILESCCC1COc2c(S(=O)(=O)NC(=O)NC(C)C)cnn2C1
InChIInChI=1S/C12H20N4O4S/c1-4-9-6-16-11(20-7-9)10(5-13-16)21(18,19)15-12(17)14-8(2)3/h5,8-9H,4,6-7H2,1-3H3,(H2,14,15,17)
InChIKeyCOAZEPPLBFQCPM-UHFFFAOYSA-N
XLogP0.70
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea (CID 159716218) is 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea is CCC1COc2c(S(=O)(=O)NC(=O)NC(C)C)cnn2C1.
What is the InChIKey of 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea?
The InChIKey is COAZEPPLBFQCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-4-9-6-16-11(20-7-9)10(5-13-16)21(18,19)15-12(17)14-8(2)3/h5,8-9H,4,6-7H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea?
1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea has a molecular weight of 316.38 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-propan-2-ylurea is sourced from PubChem (CID 159716218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).