[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone

C22H27N3O3 — CID 99855360

IUPAC[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H27N3O3/c1-23-12-13-25(19(16-23)17-7-3-2-4-8-17)21(26)18-9-5-11-24(15-18)22(27)20-10-6-14-28-20/h2-4,6-8,10,14,18-19H,5,9,11-13,15-16H2,1H3/t18-,19+/m0/s1
InChIKeyKPTHEAMGOZHNTN-RBUKOAKNSA-N
MW381.48 g/mol
LogP2.65
Rot. Bonds3

About [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone

[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (PubChem CID 99855360) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
PubChem CID99855360
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H27N3O3/c1-23-12-13-25(19(16-23)17-7-3-2-4-8-17)21(26)18-9-5-11-24(15-18)22(27)20-10-6-14-28-20/h2-4,6-8,10,14,18-19H,5,9,11-13,15-16H2,1H3/t18-,19+/m0/s1
InChIKeyKPTHEAMGOZHNTN-RBUKOAKNSA-N
XLogP2.65
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51930904
furan-2-yl-[(3S)-3-phenylpiperidin-1-yl]methanone
CID 740547
[1-(furan-2-carbonyl)piperidin-3-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43045608
furan-2-yl-(3-phenylazepan-1-yl)methanone
CID 90608497
(4-methyl-2-phenylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 115578734
3,4-dihydro-1H-isoquinolin-2-yl-[1-(furan-2-carbonyl)piperidin-3-yl]methanone
CID 46515588
2-[3-(4-methyl-2-phenylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 131911214
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]methanone
CID 32615042
(4-methyl-2-phenylpiperazin-1-yl)-(oxan-4-yl)methanone
CID 51251992
azepan-1-yl(furan-2-yl)methanone
CID 5200992
(3-chloropiperidin-1-yl)-(furan-2-yl)methanone
CID 63392823
(3S)-1-(furan-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917226

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (CID 99855360) is [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone is CN1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)[C@@H](c2ccccc2)C1.
What is the InChIKey of [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
The InChIKey is KPTHEAMGOZHNTN-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-23-12-13-25(19(16-23)17-7-3-2-4-8-17)21(26)18-9-5-11-24(15-18)22(27)20-10-6-14-28-20/h2-4,6-8,10,14,18-19H,5,9,11-13,15-16H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 99855360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).