N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide

C20H21FN4O2S — CID 9330361

IUPACN-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cn2c(=S)oc3ccccc32)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2S/c21-15-5-7-16(8-6-15)22-19(26)13-23-9-11-24(12-10-23)14-25-17-3-1-2-4-18(17)27-20(25)28/h1-8H,9-14H2,(H,22,26)
InChIKeyMJBCAMUXMDBRGC-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.32
Rot. Bonds5

About N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 9330361) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide
PubChem CID9330361
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC NameN-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cn2c(=S)oc3ccccc32)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2S/c21-15-5-7-16(8-6-15)22-19(26)13-23-9-11-24(12-10-23)14-25-17-3-1-2-4-18(17)27-20(25)28/h1-8H,9-14H2,(H,22,26)
InChIKeyMJBCAMUXMDBRGC-UHFFFAOYSA-N
XLogP3.32
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
N-(2-ethylphenyl)-2-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 8932847
N-(4-fluorophenyl)-2-[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29166438
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195587
N-(4-fluorophenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822275
N-(4-fluorophenyl)-2-[4-(2-hydroxybenzoyl)piperazin-1-yl]acetamide
CID 27849870
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719141
N-(4-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 8719101
N-(4-fluorophenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetamide
CID 1091485
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
N-(4-fluorophenyl)-2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435872
N-(4-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 6470321

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide (CID 9330361) is N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cn2c(=S)oc3ccccc32)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is MJBCAMUXMDBRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-15-5-7-16(8-6-15)22-19(26)13-23-9-11-24(12-10-23)14-25-17-3-1-2-4-18(17)27-20(25)28/h1-8H,9-14H2,(H,22,26).
What are the key properties of N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 400.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9330361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).