3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C22H27N3O3S — CID 172666497

IUPAC3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCN(C)CC1CC2(CCN(C(=O)Cc3csc(-c4ccccc4)n3)CC2)C(=O)O1
InChIInChI=1S/C22H27N3O3S/c1-24(2)14-18-13-22(21(27)28-18)8-10-25(11-9-22)19(26)12-17-15-29-20(23-17)16-6-4-3-5-7-16/h3-7,15,18H,8-14H2,1-2H3
InChIKeyGMNGNEGXZLZTMQ-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.84
Rot. Bonds5

About 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172666497) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172666497
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCN(C)CC1CC2(CCN(C(=O)Cc3csc(-c4ccccc4)n3)CC2)C(=O)O1
InChIInChI=1S/C22H27N3O3S/c1-24(2)14-18-13-22(21(27)28-18)8-10-25(11-9-22)19(26)12-17-15-29-20(23-17)16-6-4-3-5-7-16/h3-7,15,18H,8-14H2,1-2H3
InChIKeyGMNGNEGXZLZTMQ-UHFFFAOYSA-N
XLogP2.84
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(dimethylamino)-1-[4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110617904
N,N-dimethyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxamide
CID 78779340
(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 99815343
1-(4-benzylpiperidin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 39081188
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 163308760
1-methoxy-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
CID 56855930
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 131934429
3-[(dimethylamino)methyl]-8-(1H-indazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172664716
methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687356
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816
8-[2-(difluoromethoxy)benzoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172666588

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172666497) is 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CN(C)CC1CC2(CCN(C(=O)Cc3csc(-c4ccccc4)n3)CC2)C(=O)O1.
What is the InChIKey of 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is GMNGNEGXZLZTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-24(2)14-18-13-22(21(27)28-18)8-10-25(11-9-22)19(26)12-17-15-29-20(23-17)16-6-4-3-5-7-16/h3-7,15,18H,8-14H2,1-2H3.
What are the key properties of 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 413.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172666497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).