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

C23H30N4O2S — CID 118297872

IUPAC2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(Cc2cscn2)C1
InChIInChI=1S/C23H30N4O2S/c28-22(29)11-23(14-26(15-23)12-19-13-30-16-24-19)27-8-6-18(7-9-27)25-21-10-20(21)17-4-2-1-3-5-17/h1-5,13,16,18,20-21,25H,6-12,14-15H2,(H,28,29)/t20?,21-/m1/s1
InChIKeyWDRHLTOXVSBNJN-BPGUCPLFSA-N
MW426.59 g/mol
LogP2.78
Rot. Bonds8

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

2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid (PubChem CID 118297872) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid
PubChem CID118297872
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(Cc2cscn2)C1
InChIInChI=1S/C23H30N4O2S/c28-22(29)11-23(14-26(15-23)12-19-13-30-16-24-19)27-8-6-18(7-9-27)25-21-10-20(21)17-4-2-1-3-5-17/h1-5,13,16,18,20-21,25H,6-12,14-15H2,(H,28,29)/t20?,21-/m1/s1
InChIKeyWDRHLTOXVSBNJN-BPGUCPLFSA-N
XLogP2.78
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid (CID 118297872) is 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid is O=C(O)CC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(Cc2cscn2)C1.
What is the InChIKey of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid?
The InChIKey is WDRHLTOXVSBNJN-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H30N4O2S/c28-22(29)11-23(14-26(15-23)12-19-13-30-16-24-19)27-8-6-18(7-9-27)25-21-10-20(21)17-4-2-1-3-5-17/h1-5,13,16,18,20-21,25H,6-12,14-15H2,(H,28,29)/t20?,21-/m1/s1.
What are the key properties of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid?
2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid has a molecular weight of 426.59 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 118297872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).