2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide

C21H20F2N4OS — CID 42857471

IUPAC2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccsc3)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N4OS/c22-16-1-3-18(19(23)11-16)21(28)25-17-2-4-20(24-12-17)27-8-6-26(7-9-27)13-15-5-10-29-14-15/h1-5,10-12,14H,6-9,13H2,(H,25,28)
InChIKeyOTTDZFWOBZBRBO-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.00
Rot. Bonds5

About 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide

2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 42857471) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
PubChem CID42857471
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccsc3)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N4OS/c22-16-1-3-18(19(23)11-16)21(28)25-17-2-4-20(24-12-17)27-8-6-26(7-9-27)13-15-5-10-29-14-15/h1-5,10-12,14H,6-9,13H2,(H,25,28)
InChIKeyOTTDZFWOBZBRBO-UHFFFAOYSA-N
XLogP4.00
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850153
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731
1-(4-methoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 42857732
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
2,4-difluoro-N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041854
2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234
1-(2-ethoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 42857743
2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053345
2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857384
N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857690
3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053951
N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 46053350

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide (CID 42857471) is 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCN(Cc3ccsc3)CC2)nc1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is OTTDZFWOBZBRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c22-16-1-3-18(19(23)11-16)21(28)25-17-2-4-20(24-12-17)27-8-6-26(7-9-27)13-15-5-10-29-14-15/h1-5,10-12,14H,6-9,13H2,(H,25,28).
What are the key properties of 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 414.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 42857471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).