N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide

C25H26F2N4O2S — CID 30622575

IUPACN-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C25H26F2N4O2S/c26-19-5-3-18(4-6-19)25(22-2-1-15-34-22)29-24(33)17-31-13-11-30(12-14-31)16-23(32)28-21-9-7-20(27)8-10-21/h1-10,15,25H,11-14,16-17H2,(H,28,32)(H,29,33)/t25-/m0/s1
InChIKeyBVSPLUXPVLJOSP-VWLOTQADSA-N
MW484.57 g/mol
LogP3.49
Rot. Bonds8

About N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 30622575) has the molecular formula C25H26F2N4O2S and a molecular weight of 484.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID30622575
Molecular FormulaC25H26F2N4O2S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC NameN-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C25H26F2N4O2S/c26-19-5-3-18(4-6-19)25(22-2-1-15-34-22)29-24(33)17-31-13-11-30(12-14-31)16-23(32)28-21-9-7-20(27)8-10-21/h1-10,15,25H,11-14,16-17H2,(H,28,32)(H,29,33)/t25-/m0/s1
InChIKeyBVSPLUXPVLJOSP-VWLOTQADSA-N
XLogP3.49
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]-N-phenylacetamide
CID 166192323
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 43036024
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 56684572
methyl 1-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754723
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46571477
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30627443
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 41099176
1-(4-fluorophenyl)-3-[(4-methylphenyl)-thiophen-2-ylmethyl]urea
CID 17499433
(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120903
2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9297150
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18088811
(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30628505

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide (CID 30622575) is N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide is O=C(CN1CCN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is BVSPLUXPVLJOSP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26F2N4O2S/c26-19-5-3-18(4-6-19)25(22-2-1-15-34-22)29-24(33)17-31-13-11-30(12-14-31)16-23(32)28-21-9-7-20(27)8-10-21/h1-10,15,25H,11-14,16-17H2,(H,28,32)(H,29,33)/t25-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 484.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30622575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).