ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate

C20H27N3O4S — CID 86612184

IUPACethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)sc2c1
InChIInChI=1S/C20H27N3O4S/c1-5-26-17(24)13-6-7-15-16(12-13)28-18(22-15)21-14-8-10-23(11-9-14)19(25)27-20(2,3)4/h6-7,12,14H,5,8-11H2,1-4H3,(H,21,22)
InChIKeyPODYKQIKYYLOQM-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.28
Rot. Bonds4

About ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 86612184) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID86612184
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)sc2c1
InChIInChI=1S/C20H27N3O4S/c1-5-26-17(24)13-6-7-15-16(12-13)28-18(22-15)21-14-8-10-23(11-9-14)19(25)27-20(2,3)4/h6-7,12,14H,5,8-11H2,1-4H3,(H,21,22)
InChIKeyPODYKQIKYYLOQM-UHFFFAOYSA-N
XLogP4.28
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-thiazole-4-carboxylate
CID 23131099
propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 138048072
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 11951440
tert-butyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 25070782
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
CID 123572955
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
tert-butyl (3S)-3-[(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate (CID 86612184) is ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)sc2c1.
What is the InChIKey of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is PODYKQIKYYLOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-26-17(24)13-6-7-15-16(12-13)28-18(22-15)21-14-8-10-23(11-9-14)19(25)27-20(2,3)4/h6-7,12,14H,5,8-11H2,1-4H3,(H,21,22).
What are the key properties of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 86612184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).