2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid

C26H29N3O4S — CID 77106274

IUPAC2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid
SMILESCc1nsc(-c2ccc(N3CCC(CC(=O)O)CC3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H29N3O4S/c1-17-24(27-26(32)33-18(2)20-6-4-3-5-7-20)25(34-28-17)21-8-10-22(11-9-21)29-14-12-19(13-15-29)16-23(30)31/h3-11,18-19H,12-16H2,1-2H3,(H,27,32)(H,30,31)/t18-/m1/s1
InChIKeyXLLMQDWOPWHDRJ-GOSISDBHSA-N
MW479.60 g/mol
LogP6.12
Rot. Bonds7

About 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid

2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid (PubChem CID 77106274) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid
PubChem CID77106274
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid
SMILESCc1nsc(-c2ccc(N3CCC(CC(=O)O)CC3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H29N3O4S/c1-17-24(27-26(32)33-18(2)20-6-4-3-5-7-20)25(34-28-17)21-8-10-22(11-9-21)29-14-12-19(13-15-29)16-23(30)31/h3-11,18-19H,12-16H2,1-2H3,(H,27,32)(H,30,31)/t18-/m1/s1
InChIKeyXLLMQDWOPWHDRJ-GOSISDBHSA-N
XLogP6.12
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid (CID 77106274) is 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid is Cc1nsc(-c2ccc(N3CCC(CC(=O)O)CC3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid?
The InChIKey is XLLMQDWOPWHDRJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-17-24(27-26(32)33-18(2)20-6-4-3-5-7-20)25(34-28-17)21-8-10-22(11-9-21)29-14-12-19(13-15-29)16-23(30)31/h3-11,18-19H,12-16H2,1-2H3,(H,27,32)(H,30,31)/t18-/m1/s1.
What are the key properties of 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid?
2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid has a molecular weight of 479.60 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 77106274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).