1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one

C24H32ClN5O3 — CID 110079288

IUPAC1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
SMILESCN1CCN(C(=O)C[C@H]2CN(C(=O)CCn3ccnc3)CC[C@@H]2Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H32ClN5O3/c1-27-11-13-29(14-12-27)24(32)15-19-17-30(23(31)6-8-28-10-7-26-18-28)9-5-22(19)33-21-4-2-3-20(25)16-21/h2-4,7,10,16,18-19,22H,5-6,8-9,11-15,17H2,1H3/t19-,22-/m0/s1
InChIKeyPGQXFEAYTQDCGE-UGKGYDQZSA-N
MW474.01 g/mol
LogP2.39
Rot. Bonds7

About 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one

1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one (PubChem CID 110079288) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
PubChem CID110079288
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
SMILESCN1CCN(C(=O)C[C@H]2CN(C(=O)CCn3ccnc3)CC[C@@H]2Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H32ClN5O3/c1-27-11-13-29(14-12-27)24(32)15-19-17-30(23(31)6-8-28-10-7-26-18-28)9-5-22(19)33-21-4-2-3-20(25)16-21/h2-4,7,10,16,18-19,22H,5-6,8-9,11-15,17H2,1H3/t19-,22-/m0/s1
InChIKeyPGQXFEAYTQDCGE-UGKGYDQZSA-N
XLogP2.39
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110079268
1-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110078837
N-benzyl-2-[(3S,4S)-1-(3-imidazol-1-ylpropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077995
2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110078798
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
3-(1,5-dimethylpyrazol-4-yl)-1-[(3S,4S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-phenoxypiperidin-1-yl]propan-1-one
CID 110078278
(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide
CID 110079250
2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078284
3-imidazol-1-yl-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 70787388
1-[(3S,4R)-3-ethyl-4-phenylpiperidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 95935284

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one (CID 110079288) is 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one is CN1CCN(C(=O)C[C@H]2CN(C(=O)CCn3ccnc3)CC[C@@H]2Oc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one?
The InChIKey is PGQXFEAYTQDCGE-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-27-11-13-29(14-12-27)24(32)15-19-17-30(23(31)6-8-28-10-7-26-18-28)9-5-22(19)33-21-4-2-3-20(25)16-21/h2-4,7,10,16,18-19,22H,5-6,8-9,11-15,17H2,1H3/t19-,22-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one?
1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one has a molecular weight of 474.01 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 110079288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).