2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one

C26H28N4O4S2 — CID 158728279

About 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 158728279) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
• PubChem CID: 158728279
• Molecular Formula: C26H28N4O4S2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
• SMILES: CC(=O)Cc1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
• InChI: InChI=1S/C26H28N4O4S2/c1-14(31)10-20-6-5-7-22(28-20)29-26-27-15(2)24(35-26)18-11-19-13-30(16(3)17-8-9-17)25(32)23(19)21(12-18)36(4,33)34/h5-7,11-12,16-17H,8-10,13H2,1-4H3,(H,27,28,29)/t16-/m0/s1
• InChIKey: IKTYRHFDJZLAAY-INIZCTEOSA-N
• XLogP: 4.55
• TPSA: 109.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one?

The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one (CID 158728279) is 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one?

The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one is CC(=O)Cc1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1.

What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one?

The InChIKey is IKTYRHFDJZLAAY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28N4O4S2/c1-14(31)10-20-6-5-7-22(28-20)29-26-27-15(2)24(35-26)18-11-19-13-30(16(3)17-8-9-17)25(32)23(19)21(12-18)36(4,33)34/h5-7,11-12,16-17H,8-10,13H2,1-4H3,(H,27,28,29)/t16-/m0/s1.

What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one?

2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 524.67 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 158728279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).