N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide

C24H31F2N3O3S — CID 169140045

IUPACN-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC2CC(CN3CC[C@]4(C[C@@H]3C)OCCc3cc(CC(F)F)sc34)C2)on1
InChIInChI=1S/C24H31F2N3O3S/c1-14-7-20(32-28-14)23(30)27-18-8-16(9-18)13-29-5-4-24(12-15(29)2)22-17(3-6-31-24)10-19(33-22)11-21(25)26/h7,10,15-16,18,21H,3-6,8-9,11-13H2,1-2H3,(H,27,30)/t15-,16?,18?,24+/m0/s1
InChIKeyWKSIHAVOXQJRBE-CMZZWGOASA-N
MW479.59 g/mol
LogP4.31
Rot. Bonds6

About N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 169140045) has the molecular formula C24H31F2N3O3S and a molecular weight of 479.59 g/mol. Its IUPAC name is N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID169140045
Molecular FormulaC24H31F2N3O3S
Molecular Weight479.59 g/mol
Exact Mass479.21
IUPAC NameN-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC2CC(CN3CC[C@]4(C[C@@H]3C)OCCc3cc(CC(F)F)sc34)C2)on1
InChIInChI=1S/C24H31F2N3O3S/c1-14-7-20(32-28-14)23(30)27-18-8-16(9-18)13-29-5-4-24(12-15(29)2)22-17(3-6-31-24)10-19(33-22)11-21(25)26/h7,10,15-16,18,21H,3-6,8-9,11-13H2,1-2H3,(H,27,30)/t15-,16?,18?,24+/m0/s1
InChIKeyWKSIHAVOXQJRBE-CMZZWGOASA-N
XLogP4.31
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 169140045) is N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NC2CC(CN3CC[C@]4(C[C@@H]3C)OCCc3cc(CC(F)F)sc34)C2)on1.
What is the InChIKey of N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is WKSIHAVOXQJRBE-CMZZWGOASA-N. The full InChI is InChI=1S/C24H31F2N3O3S/c1-14-7-20(32-28-14)23(30)27-18-8-16(9-18)13-29-5-4-24(12-15(29)2)22-17(3-6-31-24)10-19(33-22)11-21(25)26/h7,10,15-16,18,21H,3-6,8-9,11-13H2,1-2H3,(H,27,30)/t15-,16?,18?,24+/m0/s1.
What are the key properties of N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 479.59 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 169140045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).