N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

C27H30FN3O3S — CID 45246245

IUPACN-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCc1occc1C(=O)N(C)C(Cc1ccccc1F)C1CCN(C(=O)CSc2ccccn2)CC1
InChIInChI=1S/C27H30FN3O3S/c1-19-22(12-16-34-19)27(33)30(2)24(17-21-7-3-4-8-23(21)28)20-10-14-31(15-11-20)26(32)18-35-25-9-5-6-13-29-25/h3-9,12-13,16,20,24H,10-11,14-15,17-18H2,1-2H3
InChIKeyHDNKBKOXKCVERR-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.84
Rot. Bonds8

About N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide (PubChem CID 45246245) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
PubChem CID45246245
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC NameN-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCc1occc1C(=O)N(C)C(Cc1ccccc1F)C1CCN(C(=O)CSc2ccccn2)CC1
InChIInChI=1S/C27H30FN3O3S/c1-19-22(12-16-34-19)27(33)30(2)24(17-21-7-3-4-8-23(21)28)20-10-14-31(15-11-20)26(32)18-35-25-9-5-6-13-29-25/h3-9,12-13,16,20,24H,10-11,14-15,17-18H2,1-2H3
InChIKeyHDNKBKOXKCVERR-UHFFFAOYSA-N
XLogP4.84
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide (CID 45246245) is N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide is Cc1occc1C(=O)N(C)C(Cc1ccccc1F)C1CCN(C(=O)CSc2ccccn2)CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?
The InChIKey is HDNKBKOXKCVERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-19-22(12-16-34-19)27(33)30(2)24(17-21-7-3-4-8-23(21)28)20-10-14-31(15-11-20)26(32)18-35-25-9-5-6-13-29-25/h3-9,12-13,16,20,24H,10-11,14-15,17-18H2,1-2H3.
What are the key properties of N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?
N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide is sourced from PubChem (CID 45246245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).