[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate

C18H21N3OS3 — CID 27666282

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C18H21N3OS3/c1-13-7-9-21(10-8-13)18(23)25-12-16(22)20-17-19-15(11-24-17)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,19,20,22)
InChIKeyLBCWDNDJOIBAST-UHFFFAOYSA-N
MW391.59 g/mol
LogP4.50
Rot. Bonds4

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 27666282) has the molecular formula C18H21N3OS3 and a molecular weight of 391.59 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID27666282
Molecular FormulaC18H21N3OS3
Molecular Weight391.59 g/mol
Exact Mass391.08
IUPAC Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C18H21N3OS3/c1-13-7-9-21(10-8-13)18(23)25-12-16(22)20-17-19-15(11-24-17)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,19,20,22)
InChIKeyLBCWDNDJOIBAST-UHFFFAOYSA-N
XLogP4.50
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 9483978
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3685808
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101996
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride
CID 171150561
(2R)-2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylpropanoic acid
CID 2341123
S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate
CID 16949174
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2158825
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4687120
2-(2-methylpiperidin-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3455286

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate (CID 27666282) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate is CC1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is LBCWDNDJOIBAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS3/c1-13-7-9-21(10-8-13)18(23)25-12-16(22)20-17-19-15(11-24-17)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,19,20,22).
What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 391.59 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 27666282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).