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

C18H25N3O4S — CID 97174422

IUPACtert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)19-11-13-7-6-10-21(12-13)16-14-8-4-5-9-15(14)26(23,24)20-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyHBTYPSYPKGJHOL-CYBMUJFWSA-N
MW379.48 g/mol
LogP2.37
Rot. Bonds2

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

tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate (PubChem CID 97174422) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate
PubChem CID97174422
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nametert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)19-11-13-7-6-10-21(12-13)16-14-8-4-5-9-15(14)26(23,24)20-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyHBTYPSYPKGJHOL-CYBMUJFWSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567
tert-butyl N-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]methyl]carbamate
CID 86335443
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
tert-butyl N-[[1-(9H-fluoren-9-yl)piperidin-3-yl]methyl]carbamate
CID 60588108
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
CID 95046880
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646334
tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate
CID 137268454
1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride
CID 71644216
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate (CID 97174422) is tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate?
The InChIKey is HBTYPSYPKGJHOL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)19-11-13-7-6-10-21(12-13)16-14-8-4-5-9-15(14)26(23,24)20-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate has a molecular weight of 379.48 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).