[4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone

C21H19FN2O3S2 — CID 19469589

IUPAC[4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(C(=O)c2cc(COc3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C21H19FN2O3S2/c22-16-3-5-17(6-4-16)27-13-15-12-19(29-14-15)21(26)24-9-7-23(8-10-24)20(25)18-2-1-11-28-18/h1-6,11-12,14H,7-10,13H2
InChIKeyBWFJOPRXXVGMLE-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.13
Rot. Bonds5

About [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 19469589) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID19469589
Molecular FormulaC21H19FN2O3S2
Molecular Weight430.53 g/mol
Exact Mass430.08
IUPAC Name[4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(C(=O)c2cc(COc3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C21H19FN2O3S2/c22-16-3-5-17(6-4-16)27-13-15-12-19(29-14-15)21(26)24-9-7-23(8-10-24)20(25)18-2-1-11-28-18/h1-6,11-12,14H,7-10,13H2
InChIKeyBWFJOPRXXVGMLE-UHFFFAOYSA-N
XLogP4.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19502970
[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19471536
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19503403
[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19471516
[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 19499165
(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490964
[4-[(4-fluorophenoxy)methyl]phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19585133
[4-(benzenesulfonyl)piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503455
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471887
[4-[(3-fluorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19493276
furan-2-yl-[4-[4-(naphthalen-2-yloxymethyl)thiophene-2-carbonyl]piperazin-1-yl]methanone
CID 19498934

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 19469589) is [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(C(=O)c2cc(COc3ccc(F)cc3)cs2)CC1.
What is the InChIKey of [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BWFJOPRXXVGMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c22-16-3-5-17(6-4-16)27-13-15-12-19(29-14-15)21(26)24-9-7-23(8-10-24)20(25)18-2-1-11-28-18/h1-6,11-12,14H,7-10,13H2.
What are the key properties of [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 430.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-fluorophenoxy)methyl]thiophene-2-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 19469589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).