N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide

C27H29FN4O2S — CID 118754266

IUPACN-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCc1occc1C(=O)N(C)C(Cc1ccccc1F)C1CCN(Cc2ccc3nsnc3c2)CC1
InChIInChI=1S/C27H29FN4O2S/c1-18-22(11-14-34-18)27(33)31(2)26(16-21-5-3-4-6-23(21)28)20-9-12-32(13-10-20)17-19-7-8-24-25(15-19)30-35-29-24/h3-8,11,14-15,20,26H,9-10,12-13,16-17H2,1-2H3
InChIKeyLBYKORIHNCPYBV-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.33
Rot. Bonds7

About N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide

N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide (PubChem CID 118754266) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
PubChem CID118754266
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC NameN-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCc1occc1C(=O)N(C)C(Cc1ccccc1F)C1CCN(Cc2ccc3nsnc3c2)CC1
InChIInChI=1S/C27H29FN4O2S/c1-18-22(11-14-34-18)27(33)31(2)26(16-21-5-3-4-6-23(21)28)20-9-12-32(13-10-20)17-19-7-8-24-25(15-19)30-35-29-24/h3-8,11,14-15,20,26H,9-10,12-13,16-17H2,1-2H3
InChIKeyLBYKORIHNCPYBV-UHFFFAOYSA-N
XLogP5.33
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42273995
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42422450
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42539908
N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42436409
N-[2-(2-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 45249461
N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 45192419
N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 26278075
N-[(1S)-2-(2-fluorophenyl)-1-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42380705
N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 42544541
N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 45238794
N-[(1R)-1-[1-[(4S)-2,2-dimethyloxane-4-carbonyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 26280456
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42377601

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?
The IUPAC name of N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide (CID 118754266) is N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide is Cc1occc1C(=O)N(C)C(Cc1ccccc1F)C1CCN(Cc2ccc3nsnc3c2)CC1.
What is the InChIKey of N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?
The InChIKey is LBYKORIHNCPYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c1-18-22(11-14-34-18)27(33)31(2)26(16-21-5-3-4-6-23(21)28)20-9-12-32(13-10-20)17-19-7-8-24-25(15-19)30-35-29-24/h3-8,11,14-15,20,26H,9-10,12-13,16-17H2,1-2H3.
What are the key properties of N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?
N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide is sourced from PubChem (CID 118754266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).