2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole

C16H18N4O4S — CID 175142338

IUPAC2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(CSC3CC(N4CCC=N4)CCO3)oc2c1
InChIInChI=1S/C16H18N4O4S/c21-20(22)12-2-3-13-14(8-12)24-15(18-13)10-25-16-9-11(4-7-23-16)19-6-1-5-17-19/h2-3,5,8,11,16H,1,4,6-7,9-10H2
InChIKeyXGUQSAYTNRJSQJ-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.17
Rot. Bonds5

About 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole

2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole (PubChem CID 175142338) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole
PubChem CID175142338
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(CSC3CC(N4CCC=N4)CCO3)oc2c1
InChIInChI=1S/C16H18N4O4S/c21-20(22)12-2-3-13-14(8-12)24-15(18-13)10-25-16-9-11(4-7-23-16)19-6-1-5-17-19/h2-3,5,8,11,16H,1,4,6-7,9-10H2
InChIKeyXGUQSAYTNRJSQJ-UHFFFAOYSA-N
XLogP3.17
TPSA94.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole (CID 175142338) is 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole is O=[N+]([O-])c1ccc2nc(CSC3CC(N4CCC=N4)CCO3)oc2c1.
What is the InChIKey of 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole?
The InChIKey is XGUQSAYTNRJSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-20(22)12-2-3-13-14(8-12)24-15(18-13)10-25-16-9-11(4-7-23-16)19-6-1-5-17-19/h2-3,5,8,11,16H,1,4,6-7,9-10H2.
What are the key properties of 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole?
2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole has a molecular weight of 362.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dihydropyrazol-2-yl)oxan-2-yl]sulfanylmethyl]-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 175142338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).