tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate

C14H22ClN3O2S — CID 71630557

IUPACtert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCc2cnc(Cl)s2)C1
InChIInChI=1S/C14H22ClN3O2S/c1-14(2,3)20-13(19)18-6-4-5-10(9-18)16-7-11-8-17-12(15)21-11/h8,10,16H,4-7,9H2,1-3H3/t10-/m0/s1
InChIKeyBDWBPGYGYIUZLT-JTQLQIEISA-N
MW331.87 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate (PubChem CID 71630557) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
PubChem CID71630557
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Nametert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCc2cnc(Cl)s2)C1
InChIInChI=1S/C14H22ClN3O2S/c1-14(2,3)20-13(19)18-6-4-5-10(9-18)16-7-11-8-17-12(15)21-11/h8,10,16H,4-7,9H2,1-3H3/t10-/m0/s1
InChIKeyBDWBPGYGYIUZLT-JTQLQIEISA-N
XLogP3.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate
CID 97171993
tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 138621940
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
CID 97171383
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168581724
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate
CID 103739353
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate (CID 71630557) is tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NCc2cnc(Cl)s2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is BDWBPGYGYIUZLT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-14(2,3)20-13(19)18-6-4-5-10(9-18)16-7-11-8-17-12(15)21-11/h8,10,16H,4-7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 331.87 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71630557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).