[5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

C17H19N5O5S — CID 86266930

IUPAC[5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4ccco4)on3)CC2)cn1
InChIInChI=1S/C17H19N5O5S/c1-20-12-13(11-18-20)28(24,25)22-6-3-5-21(7-8-22)17(23)14-10-16(27-19-14)15-4-2-9-26-15/h2,4,9-12H,3,5-8H2,1H3
InChIKeyBVPGWOYLFBSCGY-UHFFFAOYSA-N
MW405.44 g/mol
LogP1.20
Rot. Bonds4

About [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

[5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 86266930) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID86266930
Molecular FormulaC17H19N5O5S
Molecular Weight405.44 g/mol
Exact Mass405.11
IUPAC Name[5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4ccco4)on3)CC2)cn1
InChIInChI=1S/C17H19N5O5S/c1-20-12-13(11-18-20)28(24,25)22-6-3-5-21(7-8-22)17(23)14-10-16(27-19-14)15-4-2-9-26-15/h2,4,9-12H,3,5-8H2,1H3
InChIKeyBVPGWOYLFBSCGY-UHFFFAOYSA-N
XLogP1.20
TPSA114.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 86266930) is [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4ccco4)on3)CC2)cn1.
What is the InChIKey of [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is BVPGWOYLFBSCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5S/c1-20-12-13(11-18-20)28(24,25)22-6-3-5-21(7-8-22)17(23)14-10-16(27-19-14)15-4-2-9-26-15/h2,4,9-12H,3,5-8H2,1H3.
What are the key properties of [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 405.44 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86266930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).