2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide

C21H27FN4O2S — CID 60513034

IUPAC2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCC(C(=O)NCc1cccs1)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-15(20(27)23-14-19-7-4-12-29-19)25-8-10-26(11-9-25)16(2)21(28)24-18-6-3-5-17(22)13-18/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyKGLNGOTVHPWFRJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.54
Rot. Bonds7

About 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide

2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 60513034) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID60513034
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCC(C(=O)NCc1cccs1)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-15(20(27)23-14-19-7-4-12-29-19)25-8-10-26(11-9-25)16(2)21(28)24-18-6-3-5-17(22)13-18/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyKGLNGOTVHPWFRJ-UHFFFAOYSA-N
XLogP2.54
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 55841512
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
(2R)-2-[4-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401574
(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401572
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
(2R)-2-(4-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9444129
(2S)-2-(4-hydroxypiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27070191
2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 119857243
2-[4-(2-aminoacetyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
CID 119857266
N-(3-fluorophenyl)-2-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 60513033

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 60513034) is 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide is CC(C(=O)NCc1cccs1)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is KGLNGOTVHPWFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-15(20(27)23-14-19-7-4-12-29-19)25-8-10-26(11-9-25)16(2)21(28)24-18-6-3-5-17(22)13-18/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide?
2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 418.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 60513034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).