1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone

C23H24N2O4S — CID 1200691

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc2oc(SCc3cccc(C(=O)N4CCC5(CC4)OCCO5)c3)nc2c1
InChIInChI=1S/C23H24N2O4S/c1-16-5-6-20-19(13-16)24-22(29-20)30-15-17-3-2-4-18(14-17)21(26)25-9-7-23(8-10-25)27-11-12-28-23/h2-6,13-14H,7-12,15H2,1H3
InChIKeyLMGSVSWBUUNHQL-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.41
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone (PubChem CID 1200691) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
PubChem CID1200691
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc2oc(SCc3cccc(C(=O)N4CCC5(CC4)OCCO5)c3)nc2c1
InChIInChI=1S/C23H24N2O4S/c1-16-5-6-20-19(13-16)24-22(29-20)30-15-17-3-2-4-18(14-17)21(26)25-9-7-23(8-10-25)27-11-12-28-23/h2-6,13-14H,7-12,15H2,1H3
InChIKeyLMGSVSWBUUNHQL-UHFFFAOYSA-N
XLogP4.41
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 1200687
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 4041630
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
CID 6402537
1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267
3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 1200685
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1200723
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 5211155
[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 811223
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 109085777
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methyl-1,3-benzoxazol-5-yl)ethanone
CID 110773832

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone (CID 1200691) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone is Cc1ccc2oc(SCc3cccc(C(=O)N4CCC5(CC4)OCCO5)c3)nc2c1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
The InChIKey is LMGSVSWBUUNHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16-5-6-20-19(13-16)24-22(29-20)30-15-17-3-2-4-18(14-17)21(26)25-9-7-23(8-10-25)27-11-12-28-23/h2-6,13-14H,7-12,15H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone has a molecular weight of 424.52 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 1200691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).