6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

C18H18N4O5S — CID 60529412

IUPAC6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H18N4O5S/c23-17(20-7-5-19(6-8-20)11-14-2-1-9-28-14)12-21-15-4-3-13(22(25)26)10-16(15)27-18(21)24/h1-4,9-10H,5-8,11-12H2
InChIKeyDOJAUBNPWKYMOG-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.91
Rot. Bonds5

About 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 60529412) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID60529412
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H18N4O5S/c23-17(20-7-5-19(6-8-20)11-14-2-1-9-28-14)12-21-15-4-3-13(22(25)26)10-16(15)27-18(21)24/h1-4,9-10H,5-8,11-12H2
InChIKeyDOJAUBNPWKYMOG-UHFFFAOYSA-N
XLogP1.91
TPSA101.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.91
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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Related Compounds

3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one
CID 55389656
2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide
CID 55688847
N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 55366693
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
1-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 78801508
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 78808495
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55977386
3-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
3-[2-oxo-2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 71786887
cyclohexyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 60562465
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 60529412) is 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is DOJAUBNPWKYMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c23-17(20-7-5-19(6-8-20)11-14-2-1-9-28-14)12-21-15-4-3-13(22(25)26)10-16(15)27-18(21)24/h1-4,9-10H,5-8,11-12H2.
What are the key properties of 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 402.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 60529412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).