3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

C21H22N4O6S — CID 55977386

IUPAC3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)s1
InChIInChI=1S/C21H22N4O6S/c1-14-4-7-18(32-14)20(27)23-11-9-22(10-12-23)19(26)3-2-8-24-16-6-5-15(25(29)30)13-17(16)31-21(24)28/h4-7,13H,2-3,8-12H2,1H3
InChIKeyTYLTVWZMUOLJHS-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.64
Rot. Bonds6

About 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (PubChem CID 55977386) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
PubChem CID55977386
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)s1
InChIInChI=1S/C21H22N4O6S/c1-14-4-7-18(32-14)20(27)23-11-9-22(10-12-23)19(26)3-2-8-24-16-6-5-15(25(29)30)13-17(16)31-21(24)28/h4-7,13H,2-3,8-12H2,1H3
InChIKeyTYLTVWZMUOLJHS-UHFFFAOYSA-N
XLogP2.64
TPSA118.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.64
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-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55724319
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
(3S,4S)-4-methyl-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 122112520
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
3-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 120818587
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530
3-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 41309601
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 9204572
3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 46669649
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide
CID 32509991

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (CID 55977386) is 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is Cc1ccc(C(=O)N2CCN(C(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)s1.
What is the InChIKey of 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The InChIKey is TYLTVWZMUOLJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-14-4-7-18(32-14)20(27)23-11-9-22(10-12-23)19(26)3-2-8-24-16-6-5-15(25(29)30)13-17(16)31-21(24)28/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one has a molecular weight of 458.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 55977386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).