1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane

C14H23N3O3S2 — CID 97491917

IUPAC1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCC3(CC2)COCCN3S(C)(=O)=O)cs1
InChIInChI=1S/C14H23N3O3S2/c1-12-15-13(10-21-12)9-16-5-3-14(4-6-16)11-20-8-7-17(14)22(2,18)19/h10H,3-9,11H2,1-2H3
InChIKeyGEKDHAAMHIZLBY-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.08
Rot. Bonds3

About 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane

1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane (PubChem CID 97491917) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
PubChem CID97491917
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCC3(CC2)COCCN3S(C)(=O)=O)cs1
InChIInChI=1S/C14H23N3O3S2/c1-12-15-13(10-21-12)9-16-5-3-14(4-6-16)11-20-8-7-17(14)22(2,18)19/h10H,3-9,11H2,1-2H3
InChIKeyGEKDHAAMHIZLBY-UHFFFAOYSA-N
XLogP1.08
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-cyclopropyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 164630336
1-Methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155828276
2-Methyl-4-[[4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 53595949
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396349
1-Methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396370
2-Methyl-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-2-ol
CID 97409237
9-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97491901
1-[9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]ethanone
CID 97491920
1-[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-2-ol
CID 134072470
4-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 45872252
4-[4-[(2-Cyclohexyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 45891610
4-[4-[(2-Tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 47028784

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The IUPAC name of 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane (CID 97491917) is 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The canonical SMILES for 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane is Cc1nc(CN2CCC3(CC2)COCCN3S(C)(=O)=O)cs1.
What is the InChIKey of 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The InChIKey is GEKDHAAMHIZLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-12-15-13(10-21-12)9-16-5-3-14(4-6-16)11-20-8-7-17(14)22(2,18)19/h10H,3-9,11H2,1-2H3.
What are the key properties of 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane has a molecular weight of 345.49 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97491917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).