N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide

C24H24FN5O2S — CID 39080442

IUPACN-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C24H24FN5O2S/c25-20-6-8-21(9-7-20)28-22(31)17-33-16-18-2-4-19(5-3-18)23(32)29-12-14-30(15-13-29)24-26-10-1-11-27-24/h1-11H,12-17H2,(H,28,31)
InChIKeyCUUQHGHUBWQVTI-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.45
Rot. Bonds7

About N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide

N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide (PubChem CID 39080442) has the molecular formula C24H24FN5O2S and a molecular weight of 465.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide
PubChem CID39080442
Molecular FormulaC24H24FN5O2S
Molecular Weight465.55 g/mol
Exact Mass465.16
IUPAC NameN-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C24H24FN5O2S/c25-20-6-8-21(9-7-20)28-22(31)17-33-16-18-2-4-19(5-3-18)23(32)29-12-14-30(15-13-29)24-26-10-1-11-27-24/h1-11H,12-17H2,(H,28,31)
InChIKeyCUUQHGHUBWQVTI-UHFFFAOYSA-N
XLogP3.45
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide
CID 39080492
1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid
CID 39080456
4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347828
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-N-phenylacetamide
CID 39075960
2-(4-fluorophenyl)-N-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-pyridinyl]acetamide
CID 113014545
N-(4-fluorophenyl)-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 51143754
N-cyclopentyl-4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 39083981
[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 59768517
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 16549241
N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5000292
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407
4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39084029

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide (CID 39080442) is N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide is O=C(CSCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide?
The InChIKey is CUUQHGHUBWQVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2S/c25-20-6-8-21(9-7-20)28-22(31)17-33-16-18-2-4-19(5-3-18)23(32)29-12-14-30(15-13-29)24-26-10-1-11-27-24/h1-11H,12-17H2,(H,28,31).
What are the key properties of N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide has a molecular weight of 465.55 g/mol, XLogP of 3.45, 7 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-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide is sourced from PubChem (CID 39080442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).