[2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C22H20ClF2N3OS — CID 25068938

IUPAC[2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccc(F)c(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF2N3OS/c23-16-3-1-14(2-4-16)21(29)20-15(13-30-22(20)26)12-27-7-9-28(10-8-27)17-5-6-18(24)19(25)11-17/h1-6,11,13H,7-10,12,26H2
InChIKeyRQMCCXLNHOFIBT-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.82
Rot. Bonds5

About [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068938) has the molecular formula C22H20ClF2N3OS and a molecular weight of 447.94 g/mol. Its IUPAC name is [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068938
Molecular FormulaC22H20ClF2N3OS
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name[2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccc(F)c(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF2N3OS/c23-16-3-1-14(2-4-16)21(29)20-15(13-30-22(20)26)12-27-7-9-28(10-8-27)17-5-6-18(24)19(25)11-17/h1-6,11,13H,7-10,12,26H2
InChIKeyRQMCCXLNHOFIBT-UHFFFAOYSA-N
XLogP4.82
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Amino-4-((4-phenylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068663
(2-Amino-4-((4-(4-fluorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068665
(2-Amino-4-((4-p-tolylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068716
(2-Amino-4-((4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068827
(2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)(4-chlorophenyl)methanone
CID 2814020
(2-Amino-4-((4-methylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068664
(2-Amino-4-((4-(4-chlorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068666
4-(4-((5-Amino-4-(4-chlorobenzoyl)thiophen-3-yl)methyl)piperazin-1-yl)benzonitrile
CID 25068720
(2-Amino-4-((4-cyclohexylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068880
(2-Amino-4-((4-benzylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068942
[2-amino-6-(2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone
CID 18351235
6-(4-Chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3158345

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068938) is [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3ccc(F)c(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is RQMCCXLNHOFIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3OS/c23-16-3-1-14(2-4-16)21(29)20-15(13-30-22(20)26)12-27-7-9-28(10-8-27)17-5-6-18(24)19(25)11-17/h1-6,11,13H,7-10,12,26H2.
What are the key properties of [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 447.94 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).