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

C18H25N3O2S — CID 95046880

IUPACtert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)23-17(22)19-11-13-7-6-10-21(12-13)16-20-14-8-4-5-9-15(14)24-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyDZCPZTIJKSZGKS-CYBMUJFWSA-N
MW347.48 g/mol
LogP4.04
Rot. Bonds3

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

tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate (PubChem CID 95046880) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
PubChem CID95046880
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Nametert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)23-17(22)19-11-13-7-6-10-21(12-13)16-20-14-8-4-5-9-15(14)24-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyDZCPZTIJKSZGKS-CYBMUJFWSA-N
XLogP4.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate
CID 71847654
tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate
CID 137268454
tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 71647039
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 90609959
tert-butyl N-[[(3R)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174414
tert-butyl N-[[(3S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174413
tert-butyl N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71632456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate (CID 95046880) is tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate?
The InChIKey is DZCPZTIJKSZGKS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-18(2,3)23-17(22)19-11-13-7-6-10-21(12-13)16-20-14-8-4-5-9-15(14)24-16/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-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate has a molecular weight of 347.48 g/mol, XLogP of 4.04, 3 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-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 95046880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).