9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane

C16H27N3O3S2 — CID 131922228

IUPAC9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCOC2(CCN(Cc3scnc3C)CC2)C1
InChIInChI=1S/C16H27N3O3S2/c1-3-10-24(20,21)19-8-9-22-16(12-19)4-6-18(7-5-16)11-15-14(2)17-13-23-15/h13H,3-12H2,1-2H3
InChIKeyPQKNHAGZIZVUDG-UHFFFAOYSA-N
MW373.54 g/mol
LogP1.86
Rot. Bonds5

About 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane

9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 131922228) has the molecular formula C16H27N3O3S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID131922228
Molecular FormulaC16H27N3O3S2
Molecular Weight373.54 g/mol
Exact Mass373.15
IUPAC Name9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCOC2(CCN(Cc3scnc3C)CC2)C1
InChIInChI=1S/C16H27N3O3S2/c1-3-10-24(20,21)19-8-9-22-16(12-19)4-6-18(7-5-16)11-15-14(2)17-13-23-15/h13H,3-12H2,1-2H3
InChIKeyPQKNHAGZIZVUDG-UHFFFAOYSA-N
XLogP1.86
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97420104
N-[(5S,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 124809407
2,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine-4-sulfonamide
CID 154789685
4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118744464
10-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986308
4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 171682245
1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155825891
5-[(4-propylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 141119383
5-[[(4S)-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole
CID 124811620
(2,4-dimethyl-1,3-oxazol-5-yl)-(4-ethylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 131899711
(5R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95724662
(2R)-N,N,2-trimethyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
CID 124946658

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane (CID 131922228) is 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane is CCCS(=O)(=O)N1CCOC2(CCN(Cc3scnc3C)CC2)C1.
What is the InChIKey of 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is PQKNHAGZIZVUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S2/c1-3-10-24(20,21)19-8-9-22-16(12-19)4-6-18(7-5-16)11-15-14(2)17-13-23-15/h13H,3-12H2,1-2H3.
What are the key properties of 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 373.54 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 131922228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).