N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide

C19H21F2N3OS — CID 123862073

IUPACN-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide
SMILESCC(S)c1cc(C(=O)Nc2cc(F)cc(F)c2)cc(N2CCNCC2)c1
InChIInChI=1S/C19H21F2N3OS/c1-12(26)13-6-14(8-18(7-13)24-4-2-22-3-5-24)19(25)23-17-10-15(20)9-16(21)11-17/h6-12,22,26H,2-5H2,1H3,(H,23,25)
InChIKeyXAGDPVLLURZGMH-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.62
Rot. Bonds4

About N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide

N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide (PubChem CID 123862073) has the molecular formula C19H21F2N3OS and a molecular weight of 377.46 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide
PubChem CID123862073
Molecular FormulaC19H21F2N3OS
Molecular Weight377.46 g/mol
Exact Mass377.14
IUPAC NameN-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide
SMILESCC(S)c1cc(C(=O)Nc2cc(F)cc(F)c2)cc(N2CCNCC2)c1
InChIInChI=1S/C19H21F2N3OS/c1-12(26)13-6-14(8-18(7-13)24-4-2-22-3-5-24)19(25)23-17-10-15(20)9-16(21)11-17/h6-12,22,26H,2-5H2,1H3,(H,23,25)
InChIKeyXAGDPVLLURZGMH-UHFFFAOYSA-N
XLogP3.62
TPSA44.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
CID 70645858
3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 123536467
3,5-difluoro-N-(4-propan-2-ylphenyl)benzamide
CID 4785745
3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
CID 70645866
3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
CID 70645937
4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide
CID 167838985
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
N-(3-fluoro-5-piperazin-1-ylphenyl)-2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 170774185
3,5-diamino-N-(3,5-difluorophenyl)benzamide
CID 61091904
3,5-dibromo-N-(3,5-difluorophenyl)benzamide
CID 107980035
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
N-(5-piperazin-1-yl-2-pyridinyl)-4-propan-2-ylbenzamide;hydrochloride
CID 119494632

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide?
The IUPAC name of N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide (CID 123862073) is N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide?
The canonical SMILES for N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide is CC(S)c1cc(C(=O)Nc2cc(F)cc(F)c2)cc(N2CCNCC2)c1.
What is the InChIKey of N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide?
The InChIKey is XAGDPVLLURZGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3OS/c1-12(26)13-6-14(8-18(7-13)24-4-2-22-3-5-24)19(25)23-17-10-15(20)9-16(21)11-17/h6-12,22,26H,2-5H2,1H3,(H,23,25).
What are the key properties of N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide?
N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide has a molecular weight of 377.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-3-piperazin-1-yl-5-(1-sulfanylethyl)benzamide is sourced from PubChem (CID 123862073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).