tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate

C18H25N3O4S — CID 86335443

IUPACtert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)19-12-13-8-6-7-11-21(13)16-14-9-4-5-10-15(14)26(23,24)20-16/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyVBWDTXPTDNZPQN-ZDUSSCGKSA-N
MW379.48 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate (PubChem CID 86335443) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate
PubChem CID86335443
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nametert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)19-12-13-8-6-7-11-21(13)16-14-9-4-5-10-15(14)26(23,24)20-16/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyVBWDTXPTDNZPQN-ZDUSSCGKSA-N
XLogP2.51
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]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-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate
CID 97174422
N-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62591808
tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174187
tert-butyl N-[[1-(3-methoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 71648495
tert-butyl N-[[(2S)-1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97177741
tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55942287
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 8950670
tert-butyl N-[[1-(1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 123993971
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate (CID 86335443) is tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate?
The InChIKey is VBWDTXPTDNZPQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)19-12-13-8-6-7-11-21(13)16-14-9-4-5-10-15(14)26(23,24)20-16/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate has a molecular weight of 379.48 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 86335443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).