[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone

C17H26N2O3S — CID 97472410

IUPAC[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cccs3)C2)C1
InChIInChI=1S/C17H26N2O3S/c1-14-10-18(5-7-21-2)11-17(14)12-19(6-8-22-13-17)16(20)15-4-3-9-23-15/h3-4,9,14H,5-8,10-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyREDNKGPFYCBOLW-PBHICJAKSA-N
MW338.47 g/mol
LogP1.80
Rot. Bonds4

About [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone

[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone (PubChem CID 97472410) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
PubChem CID97472410
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cccs3)C2)C1
InChIInChI=1S/C17H26N2O3S/c1-14-10-18(5-7-21-2)11-17(14)12-19(6-8-22-13-17)16(20)15-4-3-9-23-15/h3-4,9,14H,5-8,10-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyREDNKGPFYCBOLW-PBHICJAKSA-N
XLogP1.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-thiophen-2-ylmethanone
CID 154579335
[2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-thiophen-2-ylmethanone
CID 134808144
furan-3-yl-[(4S,5R)-2-(furan-2-ylmethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
CID 124831865
[(5S)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 97384978
[2-(furan-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 131658564
[(5R)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 97384979
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023077
(4R)-1-(2-methoxyethyl)-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]pyrrolidin-2-one
CID 125160982
[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-thiophen-2-ylmethanone
CID 146071038
N-(2-morpholin-4-ylethyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511031
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 72908088
thiophen-2-yl-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48688223

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone (CID 97472410) is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone is COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cccs3)C2)C1.
What is the InChIKey of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone?
The InChIKey is REDNKGPFYCBOLW-PBHICJAKSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-14-10-18(5-7-21-2)11-17(14)12-19(6-8-22-13-17)16(20)15-4-3-9-23-15/h3-4,9,14H,5-8,10-13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone?
[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone has a molecular weight of 338.47 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97472410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).