[4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone

C24H25N7O5S2 — CID 86597938

About [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone

[4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone (PubChem CID 86597938) has the molecular formula C24H25N7O5S2 and a molecular weight of 555.64 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone
• PubChem CID: 86597938
• Molecular Formula: C24H25N7O5S2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.14
• IUPAC Name: [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone
• SMILES: Cn1cnc(-c2ccc(S(=O)(=O)N3CCC(Nc4nc(N)c(C(=O)c5c(O)cccc5O)s4)CC3)cn2)c1
• InChI: InChI=1S/C24H25N7O5S2/c1-30-12-17(27-13-30)16-6-5-15(11-26-16)38(35,36)31-9-7-14(8-10-31)28-24-29-23(25)22(37-24)21(34)20-18(32)3-2-4-19(20)33/h2-6,11-14,32-33H,7-10,25H2,1H3,(H,28,29)
• InChIKey: SMLMBYBOWRMFAM-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 176.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone?

The IUPAC name of [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone (CID 86597938) is [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone.

What is the SMILES notation for [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone?

The canonical SMILES for [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone is Cn1cnc(-c2ccc(S(=O)(=O)N3CCC(Nc4nc(N)c(C(=O)c5c(O)cccc5O)s4)CC3)cn2)c1.

What is the InChIKey of [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone?

The InChIKey is SMLMBYBOWRMFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5S2/c1-30-12-17(27-13-30)16-6-5-15(11-26-16)38(35,36)31-9-7-14(8-10-31)28-24-29-23(25)22(37-24)21(34)20-18(32)3-2-4-19(20)33/h2-6,11-14,32-33H,7-10,25H2,1H3,(H,28,29).

What are the key properties of [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone?

[4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone has a molecular weight of 555.64 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone is sourced from PubChem (CID 86597938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).