(5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one

C18H25N3O2S — CID 98896992

IUPAC(5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESCSCC(=O)N1CCC[C@]2(CC1)CCN(Cc1ccncc1)C2=O
InChIInChI=1S/C18H25N3O2S/c1-24-14-16(22)20-10-2-5-18(6-11-20)7-12-21(17(18)23)13-15-3-8-19-9-4-15/h3-4,8-9H,2,5-7,10-14H2,1H3/t18-/m0/s1
InChIKeyOXWRBIZVTGNSJB-SFHVURJKSA-N
MW347.48 g/mol
LogP2.18
Rot. Bonds4

About (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one

(5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one (PubChem CID 98896992) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one.

Molecular Properties

Compound Name(5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
PubChem CID98896992
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESCSCC(=O)N1CCC[C@]2(CC1)CCN(Cc1ccncc1)C2=O
InChIInChI=1S/C18H25N3O2S/c1-24-14-16(22)20-10-2-5-18(6-11-20)7-12-21(17(18)23)13-15-3-8-19-9-4-15/h3-4,8-9H,2,5-7,10-14H2,1H3/t18-/m0/s1
InChIKeyOXWRBIZVTGNSJB-SFHVURJKSA-N
XLogP2.18
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896990
(5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896975
N,N-dimethyl-1-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 131649044
9-[2-(1-hydroxycyclobutyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 155870133
9-[2-(1-methoxycyclobutyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 155880057
(5S)-1-oxo-N-propan-2-yl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 97490201
(5R)-9-(furan-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896827
9-(3-methylcyclobutanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131686866
9-(pyridazine-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131641976
(5R)-2,9-bis(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371955
(5R)-9-(5-methylfuran-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371973
9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155855500

Frequently Asked Questions

What is the IUPAC name of (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
The IUPAC name of (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one (CID 98896992) is (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one.
What is the SMILES notation for (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
The canonical SMILES for (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one is CSCC(=O)N1CCC[C@]2(CC1)CCN(Cc1ccncc1)C2=O.
What is the InChIKey of (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
The InChIKey is OXWRBIZVTGNSJB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-24-14-16(22)20-10-2-5-18(6-11-20)7-12-21(17(18)23)13-15-3-8-19-9-4-15/h3-4,8-9H,2,5-7,10-14H2,1H3/t18-/m0/s1.
What are the key properties of (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
(5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one has a molecular weight of 347.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one is sourced from PubChem (CID 98896992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).