2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide

C103H135ClF3N15O11S — CID 161073536

IUPAC2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)N(C)C)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1Cl
InChIInChI=1S/C29H35N3O3S.C27H33F2N3O3.C24H32ClN5O2.C23H35FN4O3/c1-22-6-4-13-31(22)14-5-19-35-25-11-9-23(10-12-25)26(33)21-30-15-17-32(18-16-30)29(34)28-20-24-7-2-3-8-27(24)36-28;1-20-4-2-11-31(20)12-3-17-35-23-8-5-21(6-9-23)26(33)19-30-13-15-32(16-14-30)27(34)24-10-7-22(28)18-25(24)29;1-19-5-2-10-29(19)11-4-16-32-23-7-6-20(17-21(23)25)22(31)18-28-12-14-30(15-13-28)24-26-8-3-9-27-24;1-18-6-4-9-27(18)10-5-15-31-22-8-7-19(16-20(22)24)21(29)17-26-11-13-28(14-12-26)23(30)25(2)3/h2-3,7-12,20,22H,4-6,13-19,21H2,1H3;5-10,18,20H,2-4,11-17,19H2,1H3;3,6-9,17,19H,2,4-5,10-16,18H2,1H3;7-8,16,18H,4-6,9-15,17H2,1-3H3/t22-;20-;19-;18-/m1111/s1
InChIKeyUEYVKCRZGGNCRF-JZMIMIJTSA-N
MW1883.82 g/mol
LogP14.60
Rot. Bonds35

About 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide

2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 161073536) has the molecular formula C103H135ClF3N15O11S and a molecular weight of 1883.82 g/mol. Its IUPAC name is 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID161073536
Molecular FormulaC103H135ClF3N15O11S
Molecular Weight1883.82 g/mol
Exact Mass1881.98
IUPAC Name2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)N(C)C)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1Cl
InChIInChI=1S/C29H35N3O3S.C27H33F2N3O3.C24H32ClN5O2.C23H35FN4O3/c1-22-6-4-13-31(22)14-5-19-35-25-11-9-23(10-12-25)26(33)21-30-15-17-32(18-16-30)29(34)28-20-24-7-2-3-8-27(24)36-28;1-20-4-2-11-31(20)12-3-17-35-23-8-5-21(6-9-23)26(33)19-30-13-15-32(16-14-30)27(34)24-10-7-22(28)18-25(24)29;1-19-5-2-10-29(19)11-4-16-32-23-7-6-20(17-21(23)25)22(31)18-28-12-14-30(15-13-28)24-26-8-3-9-27-24;1-18-6-4-9-27(18)10-5-15-31-22-8-7-19(16-20(22)24)21(29)17-26-11-13-28(14-12-26)23(30)25(2)3/h2-3,7-12,20,22H,4-6,13-19,21H2,1H3;5-10,18,20H,2-4,11-17,19H2,1H3;3,6-9,17,19H,2,4-5,10-16,18H2,1H3;7-8,16,18H,4-6,9-15,17H2,1-3H3/t22-;20-;19-;18-/m1111/s1
InChIKeyUEYVKCRZGGNCRF-JZMIMIJTSA-N
XLogP14.60
TPSA224.31 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001883.82
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 159927942

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide (CID 161073536) is 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide is C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)N(C)C)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1Cl.
What is the InChIKey of 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is UEYVKCRZGGNCRF-JZMIMIJTSA-N. The full InChI is InChI=1S/C29H35N3O3S.C27H33F2N3O3.C24H32ClN5O2.C23H35FN4O3/c1-22-6-4-13-31(22)14-5-19-35-25-11-9-23(10-12-25)26(33)21-30-15-17-32(18-16-30)29(34)28-20-24-7-2-3-8-27(24)36-28;1-20-4-2-11-31(20)12-3-17-35-23-8-5-21(6-9-23)26(33)19-30-13-15-32(16-14-30)27(34)24-10-7-22(28)18-25(24)29;1-19-5-2-10-29(19)11-4-16-32-23-7-6-20(17-21(23)25)22(31)18-28-12-14-30(15-13-28)24-26-8-3-9-27-24;1-18-6-4-9-27(18)10-5-15-31-22-8-7-19(16-20(22)24)21(29)17-26-11-13-28(14-12-26)23(30)25(2)3/h2-3,7-12,20,22H,4-6,13-19,21H2,1H3;5-10,18,20H,2-4,11-17,19H2,1H3;3,6-9,17,19H,2,4-5,10-16,18H2,1H3;7-8,16,18H,4-6,9-15,17H2,1-3H3/t22-;20-;19-;18-/m1111/s1.
What are the key properties of 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 1883.82 g/mol, XLogP of 14.60, 35 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-chloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 161073536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).