tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate

C17H21N3O5S2 — CID 97171119

IUPACtert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([S@@](=O)c2nc3cc([N+](=O)[O-])ccc3s2)CC1
InChIInChI=1S/C17H21N3O5S2/c1-17(2,3)25-16(21)19-8-6-12(7-9-19)27(24)15-18-13-10-11(20(22)23)4-5-14(13)26-15/h4-5,10,12H,6-9H2,1-3H3/t27-/m1/s1
InChIKeyOSWYJIJPEWESMD-HHHXNRCGSA-N
MW411.51 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate

tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate (PubChem CID 97171119) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate
PubChem CID97171119
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Nametert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([S@@](=O)c2nc3cc([N+](=O)[O-])ccc3s2)CC1
InChIInChI=1S/C17H21N3O5S2/c1-17(2,3)25-16(21)19-8-6-12(7-9-19)27(24)15-18-13-10-11(20(22)23)4-5-14(13)26-15/h4-5,10,12H,6-9H2,1-3H3/t27-/m1/s1
InChIKeyOSWYJIJPEWESMD-HHHXNRCGSA-N
XLogP3.71
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171116
tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647120
tert-butyl (3S)-3-[(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629243
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629800
tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170973
tert-butyl 3-[(5-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302760
tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
CID 71629961
5-nitro-2-[(R)-[(3R)-piperidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97178071
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
CID 71630969
tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97167180
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate (CID 97171119) is tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([S@@](=O)c2nc3cc([N+](=O)[O-])ccc3s2)CC1.
What is the InChIKey of tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate?
The InChIKey is OSWYJIJPEWESMD-HHHXNRCGSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-17(2,3)25-16(21)19-8-6-12(7-9-19)27(24)15-18-13-10-11(20(22)23)4-5-14(13)26-15/h4-5,10,12H,6-9H2,1-3H3/t27-/m1/s1.
What are the key properties of tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate?
tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).