[4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone

C20H20N6O2S — CID 51897958

IUPAC[4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1
InChIInChI=1S/C20H20N6O2S/c27-19(14-3-1-4-15(11-14)26-13-21-22-23-26)24-6-8-25(9-7-24)20(28)17-12-16(17)18-5-2-10-29-18/h1-5,10-11,13,16-17H,6-9,12H2/t16-,17+/m0/s1
InChIKeyYRLVQWKWJCKPKO-DLBZAZTESA-N
MW408.49 g/mol
LogP1.81
Rot. Bonds4

About [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone

[4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone (PubChem CID 51897958) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone
PubChem CID51897958
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name[4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1
InChIInChI=1S/C20H20N6O2S/c27-19(14-3-1-4-15(11-14)26-13-21-22-23-26)24-6-8-25(9-7-24)20(28)17-12-16(17)18-5-2-10-29-18/h1-5,10-11,13,16-17H,6-9,12H2/t16-,17+/m0/s1
InChIKeyYRLVQWKWJCKPKO-DLBZAZTESA-N
XLogP1.81
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone with MolForge

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Related Compounds

[4-(adamantane-1-carbonyl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 55474017
(4-phenylpiperazin-1-yl)-(2-thiophen-2-ylcyclopropyl)methanone
CID 110681313
(4-cyclopentylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 128927605
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-[(1R,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 51896777
(4-pyrimidin-2-ylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 26519874
(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 90629300
[4-(furan-2-carbonyl)piperazin-1-yl]-[(1S,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 95967610
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 42535906
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 32573936
(4-benzylsulfonylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 9298725
(3-hydroxypiperidin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 110881986
(2-methyl-1,3-thiazolidin-3-yl)-[3-(tetrazol-1-yl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone?
The IUPAC name of [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone (CID 51897958) is [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone.
What is the SMILES notation for [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone?
The canonical SMILES for [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone is O=C(c1cccc(-n2cnnn2)c1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1.
What is the InChIKey of [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone?
The InChIKey is YRLVQWKWJCKPKO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H20N6O2S/c27-19(14-3-1-4-15(11-14)26-13-21-22-23-26)24-6-8-25(9-7-24)20(28)17-12-16(17)18-5-2-10-29-18/h1-5,10-11,13,16-17H,6-9,12H2/t16-,17+/m0/s1.
What are the key properties of [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone?
[4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone has a molecular weight of 408.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-[(1R,2S)-2-thiophen-2-ylcyclopropyl]methanone is sourced from PubChem (CID 51897958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).