tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate

C20H21N3O3S — CID 175811081

IUPACtert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C20H21N3O3S/c1-20(2,3)26-19(25)23-15(12-13-8-10-21-11-9-13)17(24)18-22-14-6-4-5-7-16(14)27-18/h4-11,15H,12H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyXLJHRYRRJGYIPE-HNNXBMFYSA-N
MW383.47 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate (PubChem CID 175811081) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate
PubChem CID175811081
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nametert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C20H21N3O3S/c1-20(2,3)26-19(25)23-15(12-13-8-10-21-11-9-13)17(24)18-22-14-6-4-5-7-16(14)27-18/h4-11,15H,12H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyXLJHRYRRJGYIPE-HNNXBMFYSA-N
XLogP4.01
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate 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

tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
CID 22888646
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 121250233
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166133396
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 11552803
tert-butyl N-[(2S)-1-naphthalen-1-yl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 173331106
tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 87114293
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate
CID 11035726
CID 101486195
CID 101486195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate (CID 175811081) is tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate?
The InChIKey is XLJHRYRRJGYIPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-20(2,3)26-19(25)23-15(12-13-8-10-21-11-9-13)17(24)18-22-14-6-4-5-7-16(14)27-18/h4-11,15H,12H2,1-3H3,(H,23,25)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate is sourced from PubChem (CID 175811081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).