2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid

C28H37ClN6O3S — CID 16747503

About 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid

2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid (PubChem CID 16747503) has the molecular formula C28H37ClN6O3S and a molecular weight of 573.16 g/mol. Its IUPAC name is 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid
• PubChem CID: 16747503
• Molecular Formula: C28H37ClN6O3S
• Molecular Weight: 573.16 g/mol
• Exact Mass: 572.23
• IUPAC Name: 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid
• SMILES: Cc1cc(CC(=O)O)nn1CC(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)nc(C(C)(C)C)n3)c(Cl)s2)CC1
• InChI: InChI=1S/C28H37ClN6O3S/c1-16-12-18(13-22(37)38)33-35(16)15-21(36)34-10-8-17(9-11-34)25-32-23(24(29)39-25)19-14-20(27(2,3)4)31-26(30-19)28(5,6)7/h12,14,17H,8-11,13,15H2,1-7H3,(H,37,38)
• InChIKey: XMJLKHGRDYTYQW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.16
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid?

The IUPAC name of 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid (CID 16747503) is 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid is Cc1cc(CC(=O)O)nn1CC(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)nc(C(C)(C)C)n3)c(Cl)s2)CC1.

What is the InChIKey of 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid?

The InChIKey is XMJLKHGRDYTYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O3S/c1-16-12-18(13-22(37)38)33-35(16)15-21(36)34-10-8-17(9-11-34)25-32-23(24(29)39-25)19-14-20(27(2,3)4)31-26(30-19)28(5,6)7/h12,14,17H,8-11,13,15H2,1-7H3,(H,37,38).

What are the key properties of 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid?

2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid has a molecular weight of 573.16 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid is sourced from PubChem (CID 16747503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).