[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone

C24H28N2O3S — CID 98915932

IUPAC[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone
SMILESO=C([C@H]1C[C@@H]1c1cccs1)N1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1
InChIInChI=1S/C24H28N2O3S/c27-22(20-17-19(20)21-7-4-16-30-21)25-10-12-26(13-11-25)23(28)24(8-14-29-15-9-24)18-5-2-1-3-6-18/h1-7,16,19-20H,8-15,17H2/t19-,20-/m0/s1
InChIKeyLUQMEBVOJGTUPZ-PMACEKPBSA-N
MW424.57 g/mol
LogP3.27
Rot. Bonds4

About [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone

[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone (PubChem CID 98915932) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone
PubChem CID98915932
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone
SMILESO=C([C@H]1C[C@@H]1c1cccs1)N1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1
InChIInChI=1S/C24H28N2O3S/c27-22(20-17-19(20)21-7-4-16-30-21)25-10-12-26(13-11-25)23(28)24(8-14-29-15-9-24)18-5-2-1-3-6-18/h1-7,16,19-20H,8-15,17H2/t19-,20-/m0/s1
InChIKeyLUQMEBVOJGTUPZ-PMACEKPBSA-N
XLogP3.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone with MolForge

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Related Compounds

[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1R)-2-thiophen-2-ylcyclopropyl]methanone
CID 138391568
(4-phenylpiperazin-1-yl)-(2-thiophen-2-ylcyclopropyl)methanone
CID 110681313
(4-methylpiperazin-1-yl)-(2-thiophen-2-ylcyclopropyl)methanone
CID 110681285
piperidin-1-yl-(2-thiophen-2-ylcyclopropyl)methanone
CID 110681274
[(1R,2S)-2-phenylcyclopropyl]-[4-(1-thiophen-2-ylcyclopentanecarbonyl)piperazin-1-yl]methanone
CID 51894500
[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 39906268
[4-(furan-2-carbonyl)piperazin-1-yl]-[(1S,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 95967610
[4-(2-fluorophenyl)piperazin-1-yl]-(2-thiophen-2-ylcyclopropyl)methanone
CID 110681327
ethyl 4-[(1S,2R)-2-thiophen-2-ylcyclopropanecarbonyl]piperazine-1-carboxylate
CID 51896985
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-[(1R,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 51896777
2-(2-chlorophenyl)-1-[4-[(1S,2R)-2-thiophen-2-ylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 51896786
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-phenyloxan-4-yl)methanone
CID 71785131

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone?
The IUPAC name of [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone (CID 98915932) is [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone.
What is the SMILES notation for [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone?
The canonical SMILES for [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone is O=C([C@H]1C[C@@H]1c1cccs1)N1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1.
What is the InChIKey of [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone?
The InChIKey is LUQMEBVOJGTUPZ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28N2O3S/c27-22(20-17-19(20)21-7-4-16-30-21)25-10-12-26(13-11-25)23(28)24(8-14-29-15-9-24)18-5-2-1-3-6-18/h1-7,16,19-20H,8-15,17H2/t19-,20-/m0/s1.
What are the key properties of [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone?
[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone has a molecular weight of 424.57 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]-[(1S,2S)-2-thiophen-2-ylcyclopropyl]methanone is sourced from PubChem (CID 98915932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).