(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

C16H21NO2S — CID 106754728

IUPAC(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCSCC3)C2)ccn1
InChIInChI=1S/C16H21NO2S/c1-12-10-13(2-6-17-12)15(18)14-3-7-19-16(11-14)4-8-20-9-5-16/h2,6,10,14H,3-5,7-9,11H2,1H3
InChIKeyDIWCWQNECSQHIQ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.27
Rot. Bonds2

About (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (PubChem CID 106754728) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
PubChem CID106754728
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCSCC3)C2)ccn1
InChIInChI=1S/C16H21NO2S/c1-12-10-13(2-6-17-12)15(18)14-3-7-19-16(11-14)4-8-20-9-5-16/h2,6,10,14H,3-5,7-9,11H2,1H3
InChIKeyDIWCWQNECSQHIQ-UHFFFAOYSA-N
XLogP3.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788360
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
6-oxaspiro[4.5]decan-9-yl(pyridin-4-yl)methanone
CID 79912789
(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 116581898
(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79922079
(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107502445
furan-3-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921246
(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788424
2-methyl-N-(5-oxaspiro[3.5]nonan-8-yl)pyridine-4-carboxamide
CID 166234579
(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 105119876
6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
CID 102923198

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (CID 106754728) is (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is Cc1cc(C(=O)C2CCOC3(CCSCC3)C2)ccn1.
What is the InChIKey of (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is DIWCWQNECSQHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12-10-13(2-6-17-12)15(18)14-3-7-19-16(11-14)4-8-20-9-5-16/h2,6,10,14H,3-5,7-9,11H2,1H3.
What are the key properties of (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 291.42 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 106754728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).