1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide

C25H27N3O3S — CID 166190432

IUPAC1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2ccccc2CNC(=O)c2occc2CSc2ccccc2)C1
InChIInChI=1S/C25H27N3O3S/c26-24(29)19-8-6-13-28(16-19)22-11-5-4-7-18(22)15-27-25(30)23-20(12-14-31-23)17-32-21-9-2-1-3-10-21/h1-5,7,9-12,14,19H,6,8,13,15-17H2,(H2,26,29)(H,27,30)
InChIKeyNCWUMFMFSZLIRP-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.20
Rot. Bonds8

About 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide

1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 166190432) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide
PubChem CID166190432
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2ccccc2CNC(=O)c2occc2CSc2ccccc2)C1
InChIInChI=1S/C25H27N3O3S/c26-24(29)19-8-6-13-28(16-19)22-11-5-4-7-18(22)15-27-25(30)23-20(12-14-31-23)17-32-21-9-2-1-3-10-21/h1-5,7,9-12,14,19H,6,8,13,15-17H2,(H2,26,29)(H,27,30)
InChIKeyNCWUMFMFSZLIRP-UHFFFAOYSA-N
XLogP4.20
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(prop-2-enoylamino)methyl]phenyl]piperidine-3-carboxamide
CID 146106982
1-[2-[(cyclopropylamino)methyl]phenyl]piperidine-3-carboxamide
CID 43280219
3-(phenylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)furan-2-carboxamide
CID 119512463
1-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]phenyl]piperidine-3-carboxamide
CID 75371651
N-(3-aminobutyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide;hydrochloride
CID 119497428
1-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 47069872
(3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 97220549
N-(3-hydroxybutyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 111433757
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78879225
1-[4-[(furan-2-carbonylamino)methyl]phenyl]piperidine-3-carboxamide
CID 56797802
2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 78878618
N-[[3-(methylcarbamoyl)phenyl]methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78853234

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide (CID 166190432) is 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide is NC(=O)C1CCCN(c2ccccc2CNC(=O)c2occc2CSc2ccccc2)C1.
What is the InChIKey of 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is NCWUMFMFSZLIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c26-24(29)19-8-6-13-28(16-19)22-11-5-4-7-18(22)15-27-25(30)23-20(12-14-31-23)17-32-21-9-2-1-3-10-21/h1-5,7,9-12,14,19H,6,8,13,15-17H2,(H2,26,29)(H,27,30).
What are the key properties of 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide?
1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 166190432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).