[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone

C21H31NO3S — CID 124835536

IUPAC[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCC[C@@H]3CCOCC2CC2)sc1C
InChIInChI=1S/C21H31NO3S/c1-15-13-19(26-16(15)2)20(23)22-9-7-21(8-10-22)18(6-12-25-21)5-11-24-14-17-3-4-17/h13,17-18H,3-12,14H2,1-2H3/t18-/m0/s1
InChIKeyWGAVOFQGAKMMFD-SFHVURJKSA-N
MW377.55 g/mol
LogP4.19
Rot. Bonds6

About [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone

[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone (PubChem CID 124835536) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
PubChem CID124835536
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCC[C@@H]3CCOCC2CC2)sc1C
InChIInChI=1S/C21H31NO3S/c1-15-13-19(26-16(15)2)20(23)22-9-7-21(8-10-22)18(6-12-25-21)5-11-24-14-17-3-4-17/h13,17-18H,3-12,14H2,1-2H3/t18-/m0/s1
InChIKeyWGAVOFQGAKMMFD-SFHVURJKSA-N
XLogP4.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The IUPAC name of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone (CID 124835536) is [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone.
What is the SMILES notation for [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The canonical SMILES for [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CCC3(CC2)OCC[C@@H]3CCOCC2CC2)sc1C.
What is the InChIKey of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The InChIKey is WGAVOFQGAKMMFD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-15-13-19(26-16(15)2)20(23)22-9-7-21(8-10-22)18(6-12-25-21)5-11-24-14-17-3-4-17/h13,17-18H,3-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone?
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone has a molecular weight of 377.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone is sourced from PubChem (CID 124835536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).