tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate

C18H24N2O4S2 — CID 97172525

IUPACtert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C18H24N2O4S2/c1-18(2,3)24-17(21)20-10-6-7-13(11-20)12-26(22,23)16-19-14-8-4-5-9-15(14)25-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyCDVFTKADLZEUIN-CYBMUJFWSA-N
MW396.53 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate

tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate (PubChem CID 97172525) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
PubChem CID97172525
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Nametert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C18H24N2O4S2/c1-18(2,3)24-17(21)20-10-6-7-13(11-20)12-26(22,23)16-19-14-8-4-5-9-15(14)25-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyCDVFTKADLZEUIN-CYBMUJFWSA-N
XLogP3.72
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 71631021
tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172632
1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58452853
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97171431
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97172528
tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71302626

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate (CID 97172525) is tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)(=O)c2nc3ccccc3s2)C1.
What is the InChIKey of tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate?
The InChIKey is CDVFTKADLZEUIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-18(2,3)24-17(21)20-10-6-7-13(11-20)12-26(22,23)16-19-14-8-4-5-9-15(14)25-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 97172525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).