tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate

C20H27FN2O3S — CID 24516447

IUPACtert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NC2CCSc3ccc(F)cc32)C1
InChIInChI=1S/C20H27FN2O3S/c1-20(2,3)26-19(25)23-9-4-5-13(12-23)18(24)22-16-8-10-27-17-7-6-14(21)11-15(16)17/h6-7,11,13,16H,4-5,8-10,12H2,1-3H3,(H,22,24)
InChIKeyVIDDFLPFSNQTSK-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 24516447) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID24516447
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Nametert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NC2CCSc3ccc(F)cc32)C1
InChIInChI=1S/C20H27FN2O3S/c1-20(2,3)26-19(25)23-9-4-5-13(12-23)18(24)22-16-8-10-27-17-7-6-14(21)11-15(16)17/h6-7,11,13,16H,4-5,8-10,12H2,1-3H3,(H,22,24)
InChIKeyVIDDFLPFSNQTSK-UHFFFAOYSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-N-[4-(methylthio)benzyl]-6-oxo-3-piperidinecarboxamide
CID 24790808
2-oxo-N-(thiochroman-4-yl)-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171903748
2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171903775
6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)-1,2-dihydropyridine-3-carboxamide
CID 171903957
N-(6-methylthiochroman-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171903989
N-(2,7-dimethylthiochroman-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171903995
N-(2,6-dimethylthiochroman-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904000
N-(2-ethyl-7-methylthiochroman-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904005
N-(7-methylthiochroman-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904011
N-(2-ethyl-6-methylthiochroman-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904019
N-(6-methyl-2-propylthiochroman-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904021
N-(7-methyl-2-propylthiochroman-4-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171904027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate (CID 24516447) is tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)NC2CCSc3ccc(F)cc32)C1.
What is the InChIKey of tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is VIDDFLPFSNQTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-20(2,3)26-19(25)23-9-4-5-13(12-23)18(24)22-16-8-10-27-17-7-6-14(21)11-15(16)17/h6-7,11,13,16H,4-5,8-10,12H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 24516447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).