1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide

C22H22F2N2O2S — CID 30443832

IUPAC1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H22F2N2O2S/c23-15-5-6-16(18(24)13-15)22(28)26-10-7-14(8-11-26)21(27)25-19-9-12-29-20-4-2-1-3-17(19)20/h1-6,13-14,19H,7-12H2,(H,25,27)/t19-/m1/s1
InChIKeyIPFLZFOFCAVGSP-LJQANCHMSA-N
MW416.49 g/mol
LogP4.17
Rot. Bonds3

About 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide

1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide (PubChem CID 30443832) has the molecular formula C22H22F2N2O2S and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
PubChem CID30443832
Molecular FormulaC22H22F2N2O2S
Molecular Weight416.49 g/mol
Exact Mass416.14
IUPAC Name1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H22F2N2O2S/c23-15-5-6-16(18(24)13-15)22(28)26-10-7-14(8-11-26)21(27)25-19-9-12-29-20-4-2-1-3-17(19)20/h1-6,13-14,19H,7-12H2,(H,25,27)/t19-/m1/s1
InChIKeyIPFLZFOFCAVGSP-LJQANCHMSA-N
XLogP4.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041
tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
CID 51247475
1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
CID 26002416
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
N-(2-aminophenyl)-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119422265
1-(2,4-difluorobenzoyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 51192084
N-[2-(aminomethyl)cyclohexyl]-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide
CID 119610612
1-(2,4-difluorobenzoyl)-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 78803399
N-(2-carbamoylphenyl)-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide
CID 51208693
N-(3-chloro-2-fluorophenyl)-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide
CID 30992722
1-(2,4-difluorobenzoyl)-N-(2-methylpiperidin-3-yl)piperidine-4-carboxamide;hydrochloride
CID 120577832
1-(2,4-difluorobenzoyl)-N-(4-phenylbutyl)piperidine-4-carboxamide
CID 24596971

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide (CID 30443832) is 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide is O=C(N[C@@H]1CCSc2ccccc21)C1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide?
The InChIKey is IPFLZFOFCAVGSP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F2N2O2S/c23-15-5-6-16(18(24)13-15)22(28)26-10-7-14(8-11-26)21(27)25-19-9-12-29-20-4-2-1-3-17(19)20/h1-6,13-14,19H,7-12H2,(H,25,27)/t19-/m1/s1.
What are the key properties of 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide?
1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 30443832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).