N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide

C32H31FN4O2S — CID 17318170

IUPACN-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H31FN4O2S/c33-30-9-5-4-8-26(30)22-36-18-20-37(21-19-36)28-14-12-27(13-15-28)34-32(40)35-31(38)25-10-16-29(17-11-25)39-23-24-6-2-1-3-7-24/h1-17H,18-23H2,(H2,34,35,38,40)
InChIKeyHUNJFHORDTVLRF-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.85
Rot. Bonds8

About N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 17318170) has the molecular formula C32H31FN4O2S and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID17318170
Molecular FormulaC32H31FN4O2S
Molecular Weight554.69 g/mol
Exact Mass554.22
IUPAC NameN-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H31FN4O2S/c33-30-9-5-4-8-26(30)22-36-18-20-37(21-19-36)28-14-12-27(13-15-28)34-32(40)35-31(38)25-10-16-29(17-11-25)39-23-24-6-2-1-3-7-24/h1-17H,18-23H2,(H2,34,35,38,40)
InChIKeyHUNJFHORDTVLRF-UHFFFAOYSA-N
XLogP5.85
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17318152
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 17318148
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide
CID 17116309
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318072
3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318173
N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26019281
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 17116332
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide (CID 17318170) is N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide is O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is HUNJFHORDTVLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O2S/c33-30-9-5-4-8-26(30)22-36-18-20-37(21-19-36)28-14-12-27(13-15-28)34-32(40)35-31(38)25-10-16-29(17-11-25)39-23-24-6-2-1-3-7-24/h1-17H,18-23H2,(H2,34,35,38,40).
What are the key properties of N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 554.69 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 17318170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).