[4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C25H30F2N6O3S3 — CID 10348511

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

[4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 10348511) has the molecular formula C25H30F2N6O3S3 and a molecular weight of 596.75 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• PubChem CID: 10348511
• Molecular Formula: C25H30F2N6O3S3
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.15
• IUPAC Name: [4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• SMILES: CN(C)CCCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1
• InChI: InChI=1S/C25H30F2N6O3S3/c1-32(2)11-4-14-37-20-8-7-17(15-29-20)39(35,36)33-12-9-16(10-13-33)30-25-31-24(28)23(38-25)22(34)21-18(26)5-3-6-19(21)27/h3,5-8,15-16H,4,9-14,28H2,1-2H3,(H,30,31)
• InChIKey: UOTVMONGHKAIRW-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 10348511) is [4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

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

The canonical SMILES for [4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is CN(C)CCCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1.

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

The InChIKey is UOTVMONGHKAIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O3S3/c1-32(2)11-4-14-37-20-8-7-17(15-29-20)39(35,36)33-12-9-16(10-13-33)30-25-31-24(28)23(38-25)22(34)21-18(26)5-3-6-19(21)27/h3,5-8,15-16H,4,9-14,28H2,1-2H3,(H,30,31).

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

[4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 596.75 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 10348511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).