ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate

C17H21ClFN5O2S2 — CID 55735451

IUPACethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nn(CN2CCN(Cc3c(F)cccc3Cl)CC2)c(=S)s1
InChIInChI=1S/C17H21ClFN5O2S2/c1-2-26-16(25)20-15-21-24(17(27)28-15)11-23-8-6-22(7-9-23)10-12-13(18)4-3-5-14(12)19/h3-5H,2,6-11H2,1H3,(H,20,21,25)
InChIKeyJOUBGJORUDTJMP-UHFFFAOYSA-N
MW445.97 g/mol
LogP3.81
Rot. Bonds6

About ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55735451) has the molecular formula C17H21ClFN5O2S2 and a molecular weight of 445.97 g/mol. Its IUPAC name is ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55735451
Molecular FormulaC17H21ClFN5O2S2
Molecular Weight445.97 g/mol
Exact Mass445.08
IUPAC Nameethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nn(CN2CCN(Cc3c(F)cccc3Cl)CC2)c(=S)s1
InChIInChI=1S/C17H21ClFN5O2S2/c1-2-26-16(25)20-15-21-24(17(27)28-15)11-23-8-6-22(7-9-23)10-12-13(18)4-3-5-14(12)19/h3-5H,2,6-11H2,1H3,(H,20,21,25)
InChIKeyJOUBGJORUDTJMP-UHFFFAOYSA-N
XLogP3.81
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 29103255
1-[(2-chloro-6-fluorophenyl)methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100684267
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 78808378
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 40921987
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 30139451
3-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-N,N-diethylbenzamide
CID 46614906
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
2-(2-chloro-6-fluorophenyl)-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetamide
CID 2471351
1-[(2-chloro-6-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 45009865
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 78788944

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate (CID 55735451) is ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nn(CN2CCN(Cc3c(F)cccc3Cl)CC2)c(=S)s1.
What is the InChIKey of ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is JOUBGJORUDTJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2S2/c1-2-26-16(25)20-15-21-24(17(27)28-15)11-23-8-6-22(7-9-23)10-12-13(18)4-3-5-14(12)19/h3-5H,2,6-11H2,1H3,(H,20,21,25).
What are the key properties of ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 445.97 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55735451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).