ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate

C12H21N5O2S — CID 107877685

IUPACethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCNc1nnc(CN2CCN(C(=O)OCC)CC2)s1
InChIInChI=1S/C12H21N5O2S/c1-3-13-11-15-14-10(20-11)9-16-5-7-17(8-6-16)12(18)19-4-2/h3-9H2,1-2H3,(H,13,15)
InChIKeyALRWINWHUNYYFA-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.24
Rot. Bonds5

About ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 107877685) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID107877685
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Nameethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCNc1nnc(CN2CCN(C(=O)OCC)CC2)s1
InChIInChI=1S/C12H21N5O2S/c1-3-13-11-15-14-10(20-11)9-16-5-7-17(8-6-16)12(18)19-4-2/h3-9H2,1-2H3,(H,13,15)
InChIKeyALRWINWHUNYYFA-UHFFFAOYSA-N
XLogP1.24
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]methanol
CID 80606257
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
ethyl 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17066457
5-(3-azaspiro[5.5]undecan-3-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80606120
1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321573
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
CID 155980491
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
CID 39894500
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80609055
[4-(cyclopropylmethyl)piperazin-1-yl]-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80616318
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate (CID 107877685) is ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate is CCNc1nnc(CN2CCN(C(=O)OCC)CC2)s1.
What is the InChIKey of ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ALRWINWHUNYYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-3-13-11-15-14-10(20-11)9-16-5-7-17(8-6-16)12(18)19-4-2/h3-9H2,1-2H3,(H,13,15).
What are the key properties of ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).