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

C24H31N3O2S — CID 146715145

IUPAC2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(Cc2nccs2)C1
InChIInChI=1S/C24H31N3O2S/c28-23(29)14-24(16-26(17-24)15-22-25-8-11-30-22)27-9-6-18(7-10-27)12-20-13-21(20)19-4-2-1-3-5-19/h1-5,8,11,18,20-21H,6-7,9-10,12-17H2,(H,28,29)/t20-,21?/m1/s1
InChIKeyRDGPCOJJJNLAGA-VQCQRNETSA-N
MW425.60 g/mol
LogP4.08
Rot. Bonds8

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

2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid (PubChem CID 146715145) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid
PubChem CID146715145
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(Cc2nccs2)C1
InChIInChI=1S/C24H31N3O2S/c28-23(29)14-24(16-26(17-24)15-22-25-8-11-30-22)27-9-6-18(7-10-27)12-20-13-21(20)19-4-2-1-3-5-19/h1-5,8,11,18,20-21H,6-7,9-10,12-17H2,(H,28,29)/t20-,21?/m1/s1
InChIKeyRDGPCOJJJNLAGA-VQCQRNETSA-N
XLogP4.08
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid (CID 146715145) is 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid is O=C(O)CC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(Cc2nccs2)C1.
What is the InChIKey of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid?
The InChIKey is RDGPCOJJJNLAGA-VQCQRNETSA-N. The full InChI is InChI=1S/C24H31N3O2S/c28-23(29)14-24(16-26(17-24)15-22-25-8-11-30-22)27-9-6-18(7-10-27)12-20-13-21(20)19-4-2-1-3-5-19/h1-5,8,11,18,20-21H,6-7,9-10,12-17H2,(H,28,29)/t20-,21?/m1/s1.
What are the key properties of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid?
2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid has a molecular weight of 425.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]-1-(1,3-thiazol-2-ylmethyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 146715145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).