[4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate

C15H18N2O4S2 — CID 142653729

IUPAC[4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate
SMILESO=c1sc(-c2cccs2)cn1CC1CCC(CO[N+](=O)[O-])CC1
InChIInChI=1S/C15H18N2O4S2/c18-15-16(9-14(23-15)13-2-1-7-22-13)8-11-3-5-12(6-4-11)10-21-17(19)20/h1-2,7,9,11-12H,3-6,8,10H2
InChIKeyNFKMDUQSNDZURF-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.65
Rot. Bonds6

About [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate

[4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate (PubChem CID 142653729) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate.

Molecular Properties

Compound Name[4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate
PubChem CID142653729
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name[4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate
SMILESO=c1sc(-c2cccs2)cn1CC1CCC(CO[N+](=O)[O-])CC1
InChIInChI=1S/C15H18N2O4S2/c18-15-16(9-14(23-15)13-2-1-7-22-13)8-11-3-5-12(6-4-11)10-21-17(19)20/h1-2,7,9,11-12H,3-6,8,10H2
InChIKeyNFKMDUQSNDZURF-UHFFFAOYSA-N
XLogP3.65
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate?
The IUPAC name of [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate (CID 142653729) is [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate.
What is the SMILES notation for [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate?
The canonical SMILES for [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate is O=c1sc(-c2cccs2)cn1CC1CCC(CO[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate?
The InChIKey is NFKMDUQSNDZURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c18-15-16(9-14(23-15)13-2-1-7-22-13)8-11-3-5-12(6-4-11)10-21-17(19)20/h1-2,7,9,11-12H,3-6,8,10H2.
What are the key properties of [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate?
[4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate has a molecular weight of 354.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-oxo-5-thiophen-2-yl-1,3-thiazol-3-yl)methyl]cyclohexyl]methyl nitrate is sourced from PubChem (CID 142653729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).