N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide

C27H31N3O3S — CID 42485147

IUPACN,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide
SMILESCc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccncc2)CC1
InChIInChI=1S/C27H31N3O3S/c1-20-24(12-17-33-20)27(32)29(2)25(18-21-6-4-3-5-7-21)22-10-15-30(16-11-22)26(31)19-34-23-8-13-28-14-9-23/h3-9,12-14,17,22,25H,10-11,15-16,18-19H2,1-2H3/t25-/m1/s1
InChIKeyBIFVCYUDXDVIPF-RUZDIDTESA-N
MW477.63 g/mol
LogP4.70
Rot. Bonds8

About N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide

N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide (PubChem CID 42485147) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide
PubChem CID42485147
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide
SMILESCc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccncc2)CC1
InChIInChI=1S/C27H31N3O3S/c1-20-24(12-17-33-20)27(32)29(2)25(18-21-6-4-3-5-7-21)22-10-15-30(16-11-22)26(31)19-34-23-8-13-28-14-9-23/h3-9,12-14,17,22,25H,10-11,15-16,18-19H2,1-2H3/t25-/m1/s1
InChIKeyBIFVCYUDXDVIPF-RUZDIDTESA-N
XLogP4.70
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,2-dimethyl-N-[1-[1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl]-2-phenylethyl]furan-3-carboxamide
CID 126464322
N,2-dimethyl-N-[2-phenyl-1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl]ethyl]furan-3-carboxamide
CID 45245666
N,2-dimethyl-N-[(1S)-1-[1-[(2S)-2-morpholin-4-ylpropanoyl]piperidin-4-yl]-2-phenylethyl]furan-3-carboxamide
CID 29257696
N-[(1S)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 26352988
N-[(1R)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 26352991
N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide
CID 26357642
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-[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 45217634
N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 42370535
N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42273995
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42539908

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide?
The IUPAC name of N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide (CID 42485147) is N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide.
What is the SMILES notation for N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide?
The canonical SMILES for N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide is Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccncc2)CC1.
What is the InChIKey of N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide?
The InChIKey is BIFVCYUDXDVIPF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-20-24(12-17-33-20)27(32)29(2)25(18-21-6-4-3-5-7-21)22-10-15-30(16-11-22)26(31)19-34-23-8-13-28-14-9-23/h3-9,12-14,17,22,25H,10-11,15-16,18-19H2,1-2H3/t25-/m1/s1.
What are the key properties of N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide?
N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide is sourced from PubChem (CID 42485147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).