1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one

C21H29N3O5S — CID 167700102

IUPAC1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
SMILESCOC1COc2c(S(=O)(=O)CC(=O)Cc3cc(C(C)C)nc(C(C)C)c3)cnn2C1
InChIInChI=1S/C21H29N3O5S/c1-13(2)18-7-15(8-19(23-18)14(3)4)6-16(25)12-30(26,27)20-9-22-24-10-17(28-5)11-29-21(20)24/h7-9,13-14,17H,6,10-12H2,1-5H3
InChIKeyYGCIOJUBYSUJCE-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.52
Rot. Bonds8

About 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one

1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (PubChem CID 167700102) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
PubChem CID167700102
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
SMILESCOC1COc2c(S(=O)(=O)CC(=O)Cc3cc(C(C)C)nc(C(C)C)c3)cnn2C1
InChIInChI=1S/C21H29N3O5S/c1-13(2)18-7-15(8-19(23-18)14(3)4)6-16(25)12-30(26,27)20-9-22-24-10-17(28-5)11-29-21(20)24/h7-9,13-14,17H,6,10-12H2,1-5H3
InChIKeyYGCIOJUBYSUJCE-UHFFFAOYSA-N
XLogP2.52
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The IUPAC name of 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (CID 167700102) is 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The canonical SMILES for 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one is COC1COc2c(S(=O)(=O)CC(=O)Cc3cc(C(C)C)nc(C(C)C)c3)cnn2C1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The InChIKey is YGCIOJUBYSUJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-13(2)18-7-15(8-19(23-18)14(3)4)6-16(25)12-30(26,27)20-9-22-24-10-17(28-5)11-29-21(20)24/h7-9,13-14,17H,6,10-12H2,1-5H3.
What are the key properties of 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one has a molecular weight of 435.55 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)-4-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one is sourced from PubChem (CID 167700102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).