[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate

C23H30N4O2S — CID 146444517

IUPAC[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate
SMILESCC(=O)OC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(Cc2cscn2)C1
InChIInChI=1S/C23H30N4O2S/c1-17(28)29-23(14-26(15-23)12-20-13-30-16-24-20)27-9-7-19(8-10-27)25-22-11-21(22)18-5-3-2-4-6-18/h2-6,13,16,19,21-22,25H,7-12,14-15H2,1H3/t21-,22+/m0/s1
InChIKeyZRMRGCHKLSLJLK-FCHUYYIVSA-N
MW426.59 g/mol
LogP2.83
Rot. Bonds7

About [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate

[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate (PubChem CID 146444517) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate.

Molecular Properties

Compound Name[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate
PubChem CID146444517
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate
SMILESCC(=O)OC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(Cc2cscn2)C1
InChIInChI=1S/C23H30N4O2S/c1-17(28)29-23(14-26(15-23)12-20-13-30-16-24-20)27-9-7-19(8-10-27)25-22-11-21(22)18-5-3-2-4-6-18/h2-6,13,16,19,21-22,25H,7-12,14-15H2,1H3/t21-,22+/m0/s1
InChIKeyZRMRGCHKLSLJLK-FCHUYYIVSA-N
XLogP2.83
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate?
The IUPAC name of [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate (CID 146444517) is [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate.
What is the SMILES notation for [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate?
The canonical SMILES for [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate is CC(=O)OC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(Cc2cscn2)C1.
What is the InChIKey of [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate?
The InChIKey is ZRMRGCHKLSLJLK-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-17(28)29-23(14-26(15-23)12-20-13-30-16-24-20)27-9-7-19(8-10-27)25-22-11-21(22)18-5-3-2-4-6-18/h2-6,13,16,19,21-22,25H,7-12,14-15H2,1H3/t21-,22+/m0/s1.
What are the key properties of [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate?
[3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate has a molecular weight of 426.59 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl] acetate is sourced from PubChem (CID 146444517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).