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

C20H27FN2O3S — CID 51247475

IUPACtert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC2CCSc3ccc(F)cc32)CC1
InChIInChI=1S/C20H27FN2O3S/c1-20(2,3)26-19(25)23-9-6-13(7-10-23)18(24)22-16-8-11-27-17-5-4-14(21)12-15(16)17/h4-5,12-13,16H,6-11H2,1-3H3,(H,22,24)
InChIKeyGVTURUUAUNEZOC-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.13
Rot. Bonds2

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

tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 51247475) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID51247475
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Nametert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC2CCSc3ccc(F)cc32)CC1
InChIInChI=1S/C20H27FN2O3S/c1-20(2,3)26-19(25)23-9-6-13(7-10-23)18(24)22-16-8-11-27-17-5-4-14(21)12-15(16)17/h4-5,12-13,16H,6-11H2,1-3H3,(H,22,24)
InChIKeyGVTURUUAUNEZOC-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43703539
1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
CID 26002416
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate
CID 103388174
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
1-(2,4-difluorobenzoyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
CID 30443832
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
CID 58222063
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55474406
tert-butyl 4-[(7-fluoro-3-oxo-2H-benzo[g][1,3]benzothiazol-3-ium-2-yl)carbamoyl]piperidine-1-carboxylate
CID 156743698
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43063464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate (CID 51247475) is tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC2CCSc3ccc(F)cc32)CC1.
What is the InChIKey of tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is GVTURUUAUNEZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-20(2,3)26-19(25)23-9-6-13(7-10-23)18(24)22-16-8-11-27-17-5-4-14(21)12-15(16)17/h4-5,12-13,16H,6-11H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(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 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 51247475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).