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

C29H37FN2O2S — CID 170127546

IUPACN-[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
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NC(=O)C3CC3c3ccc(F)cc3)C2)[C@@H](C)C1
InChIInChI=1S/C29H37FN2O2S/c1-3-23-14-26-27(35-23)8-11-34-29(26)9-10-32(18(2)16-29)17-19-12-22(13-19)31-28(33)25-15-24(25)20-4-6-21(30)7-5-20/h4-7,14,18-19,22,24-25H,3,8-13,15-17H2,1-2H3,(H,31,33)/t18-,19?,22?,24?,25?,29+/m0/s1
InChIKeyFBGHWOOWWOBRSM-DONPTGQDSA-N
MW496.69 g/mol
LogP5.40
Rot. Bonds6

About 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

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 (PubChem CID 170127546) has the molecular formula C29H37FN2O2S and a molecular weight of 496.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170127546
Molecular FormulaC29H37FN2O2S
Molecular Weight496.69 g/mol
Exact Mass496.26
IUPAC NameN-[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
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NC(=O)C3CC3c3ccc(F)cc3)C2)[C@@H](C)C1
InChIInChI=1S/C29H37FN2O2S/c1-3-23-14-26-27(35-23)8-11-34-29(26)9-10-32(18(2)16-29)17-19-12-22(13-19)31-28(33)25-15-24(25)20-4-6-21(30)7-5-20/h4-7,14,18-19,22,24-25H,3,8-13,15-17H2,1-2H3,(H,31,33)/t18-,19?,22?,24?,25?,29+/m0/s1
InChIKeyFBGHWOOWWOBRSM-DONPTGQDSA-N
XLogP5.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 169138813
2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol
CID 169138911
N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 170128035
(2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate
CID 169139084
1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one
CID 169139971
N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 169140245
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
(2'R)-2-ethyl-2'-methyl-1'-prop-2-ynylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138702
3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol
CID 169140105
[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone
CID 169139543
(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NC(=O)C3CC3c3ccc(F)cc3)C2)[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is FBGHWOOWWOBRSM-DONPTGQDSA-N. The full InChI is InChI=1S/C29H37FN2O2S/c1-3-23-14-26-27(35-23)8-11-34-29(26)9-10-32(18(2)16-29)17-19-12-22(13-19)31-28(33)25-15-24(25)20-4-6-21(30)7-5-20/h4-7,14,18-19,22,24-25H,3,8-13,15-17H2,1-2H3,(H,31,33)/t18-,19?,22?,24?,25?,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.69 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170127546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).