N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide

C18H20FN3OS — CID 166237784

IUPACN-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Sc2ccc(F)cc2)cc1)N1CCNCC1
InChIInChI=1S/C18H20FN3OS/c19-15-3-7-17(8-4-15)24-16-5-1-14(2-6-16)13-21-18(23)22-11-9-20-10-12-22/h1-8,20H,9-13H2,(H,21,23)
InChIKeySHSUGUAFABKLDA-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.09
Rot. Bonds4

About N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide

N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide (PubChem CID 166237784) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide
PubChem CID166237784
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC NameN-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Sc2ccc(F)cc2)cc1)N1CCNCC1
InChIInChI=1S/C18H20FN3OS/c19-15-3-7-17(8-4-15)24-16-5-1-14(2-6-16)13-21-18(23)22-11-9-20-10-12-22/h1-8,20H,9-13H2,(H,21,23)
InChIKeySHSUGUAFABKLDA-UHFFFAOYSA-N
XLogP3.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
N-[4-(4-fluorophenyl)butyl]piperazine-1-carboxamide
CID 70476993
4-(2-aminoethyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108867667
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693
4-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107696
4-(2-ethylphenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107645
N-[(3,5-dimethylphenyl)methyl]piperazine-1-carboxamide
CID 134452395
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224
N-[(4-fluorophenyl)methyl]-4-(2-hydroxypropyl)piperazine-1-carboxamide
CID 71783480
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 23933937

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide (CID 166237784) is N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide is O=C(NCc1ccc(Sc2ccc(F)cc2)cc1)N1CCNCC1.
What is the InChIKey of N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide?
The InChIKey is SHSUGUAFABKLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-15-3-7-17(8-4-15)24-16-5-1-14(2-6-16)13-21-18(23)22-11-9-20-10-12-22/h1-8,20H,9-13H2,(H,21,23).
What are the key properties of N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide?
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 166237784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).