methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate

C12H18ClN3O2S — CID 63615066

IUPACmethyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(C)C(C)(C)C2)nc1Cl
InChIInChI=1S/C12H18ClN3O2S/c1-12(2)7-16(6-5-15(12)3)11-14-9(13)8(19-11)10(17)18-4/h5-7H2,1-4H3
InChIKeySRWKBTUGXDAUFF-UHFFFAOYSA-N
MW303.82 g/mol
LogP2.11
Rot. Bonds2

About methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 63615066) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.82 g/mol. Its IUPAC name is methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID63615066
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.82 g/mol
Exact Mass303.08
IUPAC Namemethyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(C)C(C)(C)C2)nc1Cl
InChIInChI=1S/C12H18ClN3O2S/c1-12(2)7-16(6-5-15(12)3)11-14-9(13)8(19-11)10(17)18-4/h5-7H2,1-4H3
InChIKeySRWKBTUGXDAUFF-UHFFFAOYSA-N
XLogP2.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-chloro-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxylate
CID 72196368
Methyl 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009569
Methyl 4-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009667
Methyl 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009715
Methyl 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009717
Methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 60812115
Methyl 4-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 60890468
Methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 61361177
Methyl 4-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 65530820
Methyl 4-chloro-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-5-carboxylate
CID 65532172
4-Chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 80687736
Methyl 4-chloro-2-[2,2-difluoroethyl(methyl)amino]-1,3-thiazole-5-carboxylate
CID 115886045

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate (CID 63615066) is methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCN(C)C(C)(C)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is SRWKBTUGXDAUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-12(2)7-16(6-5-15(12)3)11-14-9(13)8(19-11)10(17)18-4/h5-7H2,1-4H3.
What are the key properties of methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 303.82 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63615066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).