N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide

C18H26FN3O2S — CID 86884511

IUPACN-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide
SMILESCC(C)(C)SCCNC(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O2S/c1-18(2,3)25-13-8-20-17(24)22-11-9-21(10-12-22)16(23)14-6-4-5-7-15(14)19/h4-7H,8-13H2,1-3H3,(H,20,24)
InChIKeyOOPUSDXVHICFTO-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.82
Rot. Bonds4

About N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide

N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide (PubChem CID 86884511) has the molecular formula C18H26FN3O2S and a molecular weight of 367.49 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide
PubChem CID86884511
Molecular FormulaC18H26FN3O2S
Molecular Weight367.49 g/mol
Exact Mass367.17
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide
SMILESCC(C)(C)SCCNC(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O2S/c1-18(2,3)25-13-8-20-17(24)22-11-9-21(10-12-22)16(23)14-6-4-5-7-15(14)19/h4-7H,8-13H2,1-3H3,(H,20,24)
InChIKeyOOPUSDXVHICFTO-UHFFFAOYSA-N
XLogP2.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorobenzoyl)piperazine-1-carbohydrazide
CID 82304393
N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 86884757
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide
CID 87036549
2-fluoro-N-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3455522
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
4-(2,4-difluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812532
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
N-(4-ethylcyclohexyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide
CID 87039063
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
(3,4-dimethylphenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365044

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide (CID 86884511) is N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide is CC(C)(C)SCCNC(=O)N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide?
The InChIKey is OOPUSDXVHICFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2S/c1-18(2,3)25-13-8-20-17(24)22-11-9-21(10-12-22)16(23)14-6-4-5-7-15(14)19/h4-7H,8-13H2,1-3H3,(H,20,24).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide?
N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-(2-fluorobenzoyl)piperazine-1-carboxamide is sourced from PubChem (CID 86884511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).