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

C19H26N4O4S — CID 97167180

IUPACtert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)c1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C19H26N4O4S/c1-19(2,3)27-18(24)22-10-6-5-7-14(22)12-21(4)17-20-15-11-13(23(25)26)8-9-16(15)28-17/h8-9,11,14H,5-7,10,12H2,1-4H3/t14-/m1/s1
InChIKeyFTNLKBUAUYUIOT-CQSZACIVSA-N
MW406.51 g/mol
LogP4.43
Rot. Bonds4

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

tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 97167180) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID97167180
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Nametert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)c1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C19H26N4O4S/c1-19(2,3)27-18(24)22-10-6-5-7-14(22)12-21(4)17-20-15-11-13(23(25)26)8-9-16(15)28-17/h8-9,11,14H,5-7,10,12H2,1-4H3/t14-/m1/s1
InChIKeyFTNLKBUAUYUIOT-CQSZACIVSA-N
XLogP4.43
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.43
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 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71647542
tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647120
tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031700
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173784
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl 3-[(5-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302760
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173052
tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate
CID 97167203
tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171119
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate (CID 97167180) is tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate is CN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)c1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is FTNLKBUAUYUIOT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-19(2,3)27-18(24)22-10-6-5-7-14(22)12-21(4)17-20-15-11-13(23(25)26)8-9-16(15)28-17/h8-9,11,14H,5-7,10,12H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).