tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate

C18H25N3O2S — CID 71647039

IUPACtert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)23-17(22)20(4)13-8-7-11-21(12-13)16-19-14-9-5-6-10-15(14)24-16/h5-6,9-10,13H,7-8,11-12H2,1-4H3
InChIKeyNNOGUNZYMICVKA-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate (PubChem CID 71647039) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate
PubChem CID71647039
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Nametert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)23-17(22)20(4)13-8-7-11-21(12-13)16-19-14-9-5-6-10-15(14)24-16/h5-6,9-10,13H,7-8,11-12H2,1-4H3
InChIKeyNNOGUNZYMICVKA-UHFFFAOYSA-N
XLogP4.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]carbamate
CID 97166923
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
CID 95046880
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97166947
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 71648616
tert-butyl N-[(3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
CID 97166944
tert-butyl N-methyl-N-[(3R)-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
CID 165119706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate (CID 71647039) is tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate?
The InChIKey is NNOGUNZYMICVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-18(2,3)23-17(22)20(4)13-8-7-11-21(12-13)16-19-14-9-5-6-10-15(14)24-16/h5-6,9-10,13H,7-8,11-12H2,1-4H3.
What are the key properties of tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate has a molecular weight of 347.48 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 71647039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).