tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate

C13H21N3O2S — CID 134967635

IUPACtert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCNC1c1cscn1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)18-12(17)16-9-5-4-6-14-11(9)10-7-19-8-15-10/h7-9,11,14H,4-6H2,1-3H3,(H,16,17)/t9-,11?/m0/s1
InChIKeyBLIQBLCWHXZFBD-FTNKSUMCSA-N
MW283.40 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate (PubChem CID 134967635) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate
PubChem CID134967635
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Nametert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCNC1c1cscn1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)18-12(17)16-9-5-4-6-14-11(9)10-7-19-8-15-10/h7-9,11,14H,4-6H2,1-3H3,(H,16,17)/t9-,11?/m0/s1
InChIKeyBLIQBLCWHXZFBD-FTNKSUMCSA-N
XLogP2.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate (CID 134967635) is tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCNC1c1cscn1.
What is the InChIKey of tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate?
The InChIKey is BLIQBLCWHXZFBD-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2,3)18-12(17)16-9-5-4-6-14-11(9)10-7-19-8-15-10/h7-9,11,14H,4-6H2,1-3H3,(H,16,17)/t9-,11?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate has a molecular weight of 283.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-(1,3-thiazol-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 134967635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).