methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate

C16H20N4O3S — CID 138048072

IUPACmethyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC3CCN(CC(N)=O)CC3)sc2c1
InChIInChI=1S/C16H20N4O3S/c1-23-15(22)10-2-3-12-13(8-10)24-16(19-12)18-11-4-6-20(7-5-11)9-14(17)21/h2-3,8,11H,4-7,9H2,1H3,(H2,17,21)(H,18,19)
InChIKeyYZVLQXQUEAMCPU-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.44
Rot. Bonds5

About methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 138048072) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID138048072
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namemethyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC3CCN(CC(N)=O)CC3)sc2c1
InChIInChI=1S/C16H20N4O3S/c1-23-15(22)10-2-3-12-13(8-10)24-16(19-12)18-11-4-6-20(7-5-11)9-14(17)21/h2-3,8,11H,4-7,9H2,1H3,(H2,17,21)(H,18,19)
InChIKeyYZVLQXQUEAMCPU-UHFFFAOYSA-N
XLogP1.44
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744
ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612185
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612184
2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate
CID 82549738
2-[(1-benzylpiperidin-4-yl)amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 117084306
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]acetamide
CID 64982972
methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 126194394
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate (CID 138048072) is methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC3CCN(CC(N)=O)CC3)sc2c1.
What is the InChIKey of methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is YZVLQXQUEAMCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-23-15(22)10-2-3-12-13(8-10)24-16(19-12)18-11-4-6-20(7-5-11)9-14(17)21/h2-3,8,11H,4-7,9H2,1H3,(H2,17,21)(H,18,19).
What are the key properties of methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 138048072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).