[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone

C30H35N3O6S — CID 54016824

IUPAC[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3ccco3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H35N3O6S/c1-21-19-32(24-11-13-31(14-12-24)30(34)28-4-3-17-37-28)15-16-33(21)22(2)23-5-7-25(8-6-23)40(35,36)26-9-10-27-29(18-26)39-20-38-27/h3-10,17-18,21-22,24H,11-16,19-20H2,1-2H3/t21-,22+/m1/s1
InChIKeyKWFDCLQCGMIZNZ-YADHBBJMSA-N
MW565.69 g/mol
LogP4.21
Rot. Bonds6

About [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone

[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone (PubChem CID 54016824) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone
PubChem CID54016824
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC Name[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3ccco3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H35N3O6S/c1-21-19-32(24-11-13-31(14-12-24)30(34)28-4-3-17-37-28)15-16-33(21)22(2)23-5-7-25(8-6-23)40(35,36)26-9-10-27-29(18-26)39-20-38-27/h3-10,17-18,21-22,24H,11-16,19-20H2,1-2H3/t21-,22+/m1/s1
InChIKeyKWFDCLQCGMIZNZ-YADHBBJMSA-N
XLogP4.21
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 15407073
[4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 54378884
1-(furan-2-carbonyl)-N-methyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 134054283
furan-2-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805486
furan-2-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947254
[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-(furan-2-yl)methanone
CID 7026554
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198583
furan-2-yl-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 754221
[4-[(3R)-3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone
CID 99788962
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phenylacetamide
CID 93156016
furan-2-yl-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686874
1-(furan-2-carbonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 9374659

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone (CID 54016824) is [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone is C[C@@H]1CN(C2CCN(C(=O)c3ccco3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The InChIKey is KWFDCLQCGMIZNZ-YADHBBJMSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-21-19-32(24-11-13-31(14-12-24)30(34)28-4-3-17-37-28)15-16-33(21)22(2)23-5-7-25(8-6-23)40(35,36)26-9-10-27-29(18-26)39-20-38-27/h3-10,17-18,21-22,24H,11-16,19-20H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone?
[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone has a molecular weight of 565.69 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 54016824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).