(2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate

C25H31FN2O3S — CID 169139084

IUPAC(2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate
SMILESCCc1cc2c(s1)CCOC21CCN(CC2CC(NC(=O)Oc3ccccc3F)C2)CC1
InChIInChI=1S/C25H31FN2O3S/c1-2-19-15-20-23(32-19)7-12-30-25(20)8-10-28(11-9-25)16-17-13-18(14-17)27-24(29)31-22-6-4-3-5-21(22)26/h3-6,15,17-18H,2,7-14,16H2,1H3,(H,27,29)
InChIKeyUOTNFKNBPDFJMN-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.88
Rot. Bonds5

About (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate

(2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate (PubChem CID 169139084) has the molecular formula C25H31FN2O3S and a molecular weight of 458.60 g/mol. Its IUPAC name is (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate
PubChem CID169139084
Molecular FormulaC25H31FN2O3S
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name(2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate
SMILESCCc1cc2c(s1)CCOC21CCN(CC2CC(NC(=O)Oc3ccccc3F)C2)CC1
InChIInChI=1S/C25H31FN2O3S/c1-2-19-15-20-23(32-19)7-12-30-25(20)8-10-28(11-9-25)16-17-13-18(14-17)27-24(29)31-22-6-4-3-5-21(22)26/h3-6,15,17-18H,2,7-14,16H2,1H3,(H,27,29)
InChIKeyUOTNFKNBPDFJMN-UHFFFAOYSA-N
XLogP4.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate
CID 169139105
N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide
CID 169138932
N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-1,3-dihydroxycyclobutane-1-carboxamide
CID 169140118
[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone
CID 169139543
N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 170127546
5-[[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]amino]sulfanyl-1,3-dihydrobenzimidazol-2-one
CID 169139353
difluoromethane;N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]cyclopropanecarboxamide;molecular hydrogen
CID 169138567
N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide
CID 169140195
N-cyclohexyl-5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxamide;ethane
CID 169138695
5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid
CID 169139909
N-[3-[[(4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide;molecular hydrogen
CID 169140091
2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139461

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate?
The IUPAC name of (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate (CID 169139084) is (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate.
What is the SMILES notation for (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate?
The canonical SMILES for (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate is CCc1cc2c(s1)CCOC21CCN(CC2CC(NC(=O)Oc3ccccc3F)C2)CC1.
What is the InChIKey of (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate?
The InChIKey is UOTNFKNBPDFJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3S/c1-2-19-15-20-23(32-19)7-12-30-25(20)8-10-28(11-9-25)16-17-13-18(14-17)27-24(29)31-22-6-4-3-5-21(22)26/h3-6,15,17-18H,2,7-14,16H2,1H3,(H,27,29).
What are the key properties of (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate?
(2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate is sourced from PubChem (CID 169139084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).