[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone

C23H21FN6OS — CID 37399862

IUPAC[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnn2)cc1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1
InChIInChI=1S/C23H21FN6OS/c24-19-3-1-2-18(14-19)22-9-8-21(32-22)15-28-10-12-29(13-11-28)23(31)17-4-6-20(7-5-17)30-16-25-26-27-30/h1-9,14,16H,10-13,15H2
InChIKeyPTVSFLXVJCVWKV-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.49
Rot. Bonds5

About [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone

[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone (PubChem CID 37399862) has the molecular formula C23H21FN6OS and a molecular weight of 448.53 g/mol. Its IUPAC name is [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
PubChem CID37399862
Molecular FormulaC23H21FN6OS
Molecular Weight448.53 g/mol
Exact Mass448.15
IUPAC Name[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnn2)cc1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1
InChIInChI=1S/C23H21FN6OS/c24-19-3-1-2-18(14-19)22-9-8-21(32-22)15-28-10-12-29(13-11-28)23(31)17-4-6-20(7-5-17)30-16-25-26-27-30/h1-9,14,16H,10-13,15H2
InChIKeyPTVSFLXVJCVWKV-UHFFFAOYSA-N
XLogP3.49
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone
CID 55872742
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399827
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 37399738
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 37399745
1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 37399706
1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703642
6-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 37399724
N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 46598093
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 35529114
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 95751774
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803229

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone (CID 37399862) is [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cnnn2)cc1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1.
What is the InChIKey of [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is PTVSFLXVJCVWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6OS/c24-19-3-1-2-18(14-19)22-9-8-21(32-22)15-28-10-12-29(13-11-28)23(31)17-4-6-20(7-5-17)30-16-25-26-27-30/h1-9,14,16H,10-13,15H2.
What are the key properties of [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 448.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 37399862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).