[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate

C19H23N3O2S3 — CID 9483978

IUPAC[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate
SMILESCCOc1ccc(-c2csc(NC(=O)CSC(=S)N3CCCCC3)n2)cc1
InChIInChI=1S/C19H23N3O2S3/c1-2-24-15-8-6-14(7-9-15)16-12-26-18(20-16)21-17(23)13-27-19(25)22-10-4-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,21,23)
InChIKeyKIRHBJRGBBGBNV-UHFFFAOYSA-N
MW421.61 g/mol
LogP4.65
Rot. Bonds6

About [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 9483978) has the molecular formula C19H23N3O2S3 and a molecular weight of 421.61 g/mol. Its IUPAC name is [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID9483978
Molecular FormulaC19H23N3O2S3
Molecular Weight421.61 g/mol
Exact Mass421.10
IUPAC Name[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate
SMILESCCOc1ccc(-c2csc(NC(=O)CSC(=S)N3CCCCC3)n2)cc1
InChIInChI=1S/C19H23N3O2S3/c1-2-24-15-8-6-14(7-9-15)16-12-26-18(20-16)21-17(23)13-27-19(25)22-10-4-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,21,23)
InChIKeyKIRHBJRGBBGBNV-UHFFFAOYSA-N
XLogP4.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7605698
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9457635
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate
CID 27666282
2-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3545136
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide
CID 119711335
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 4183996
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-ethylphenyl)acetamide
CID 43951157
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 19197421
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide
CID 4051688
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9459053
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19226097
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-phenoxybutanamide
CID 19173206

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate (CID 9483978) is [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate is CCOc1ccc(-c2csc(NC(=O)CSC(=S)N3CCCCC3)n2)cc1.
What is the InChIKey of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is KIRHBJRGBBGBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S3/c1-2-24-15-8-6-14(7-9-15)16-12-26-18(20-16)21-17(23)13-27-19(25)22-10-4-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,21,23).
What are the key properties of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate?
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 421.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 9483978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).