(2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone

C16H22N2O3S — CID 42773559

IUPAC(2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone
SMILESCOc1ccc(C(=O)N2CCSC23CCNCC3)c(OC)c1
InChIInChI=1S/C16H22N2O3S/c1-20-12-3-4-13(14(11-12)21-2)15(19)18-9-10-22-16(18)5-7-17-8-6-16/h3-4,11,17H,5-10H2,1-2H3
InChIKeyBCDRSISWQOIDPE-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.97
Rot. Bonds3

About (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone

(2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone (PubChem CID 42773559) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone
PubChem CID42773559
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone
SMILESCOc1ccc(C(=O)N2CCSC23CCNCC3)c(OC)c1
InChIInChI=1S/C16H22N2O3S/c1-20-12-3-4-13(14(11-12)21-2)15(19)18-9-10-22-16(18)5-7-17-8-6-16/h3-4,11,17H,5-10H2,1-2H3
InChIKeyBCDRSISWQOIDPE-UHFFFAOYSA-N
XLogP1.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[8-(2,4-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-phenylmethanone
CID 4590316
(2,4-dichlorophenyl)-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5218156
1-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)ethanone
CID 169318473
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4554146
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
(2,4-dimethoxyphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733692
(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone (CID 42773559) is (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone is COc1ccc(C(=O)N2CCSC23CCNCC3)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone?
The InChIKey is BCDRSISWQOIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-20-12-3-4-13(14(11-12)21-2)15(19)18-9-10-22-16(18)5-7-17-8-6-16/h3-4,11,17H,5-10H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone?
(2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone has a molecular weight of 322.43 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone is sourced from PubChem (CID 42773559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).