[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone

C19H20ClFN2OS — CID 97077260

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone
SMILESO=C([C@H]1C[C@@H]1c1cccc(F)c1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H20ClFN2OS/c20-18-5-4-15(25-18)12-22-6-8-23(9-7-22)19(24)17-11-16(17)13-2-1-3-14(21)10-13/h1-5,10,16-17H,6-9,11-12H2/t16-,17+/m1/s1
InChIKeyAENGTHJNJZCLRO-SJORKVTESA-N
MW378.90 g/mol
LogP3.99
Rot. Bonds4

About [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone (PubChem CID 97077260) has the molecular formula C19H20ClFN2OS and a molecular weight of 378.90 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone
PubChem CID97077260
Molecular FormulaC19H20ClFN2OS
Molecular Weight378.90 g/mol
Exact Mass378.10
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone
SMILESO=C([C@H]1C[C@@H]1c1cccc(F)c1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H20ClFN2OS/c20-18-5-4-15(25-18)12-22-6-8-23(9-7-22)19(24)17-11-16(17)13-2-1-3-14(21)10-13/h1-5,10,16-17H,6-9,11-12H2/t16-,17+/m1/s1
InChIKeyAENGTHJNJZCLRO-SJORKVTESA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone with MolForge

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Related Compounds

[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337801
[2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862023
(4-cyclopropylpiperazin-1-yl)-[2-(3-fluorophenyl)cyclopropyl]methanone
CID 71936510
(E)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 39730721
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
[2-(3-chlorophenyl)cyclopropyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779940
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 35280818
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432
[2-(4-chlorophenyl)cyclopropyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327388
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(furan-2-yl)cyclopropyl]methanone
CID 86852812
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119412312
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone (CID 97077260) is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone is O=C([C@H]1C[C@@H]1c1cccc(F)c1)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone?
The InChIKey is AENGTHJNJZCLRO-SJORKVTESA-N. The full InChI is InChI=1S/C19H20ClFN2OS/c20-18-5-4-15(25-18)12-22-6-8-23(9-7-22)19(24)17-11-16(17)13-2-1-3-14(21)10-13/h1-5,10,16-17H,6-9,11-12H2/t16-,17+/m1/s1.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone?
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone has a molecular weight of 378.90 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 97077260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).