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

C24H28F2N6O3S3 — CID 10008447

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

[4-amino-2-[[1-[[6-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 10008447) has the molecular formula C24H28F2N6O3S3 and a molecular weight of 582.72 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-[2-(dimethylamino)ethylsulfanyl]-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-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• PubChem CID: 10008447
• Molecular Formula: C24H28F2N6O3S3
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.14
• IUPAC Name: [4-amino-2-[[1-[[6-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• SMILES: CN(C)CCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1
• InChI: InChI=1S/C24H28F2N6O3S3/c1-31(2)12-13-36-19-7-6-16(14-28-19)38(34,35)32-10-8-15(9-11-32)29-24-30-23(27)22(37-24)21(33)20-17(25)4-3-5-18(20)26/h3-7,14-15H,8-13,27H2,1-2H3,(H,29,30)
• InChIKey: OCFROEYZZQGDKP-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[[6-[2-(dimethylamino)ethylsulfanyl]-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-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 10008447) is [4-amino-2-[[1-[[6-[2-(dimethylamino)ethylsulfanyl]-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-[2-(dimethylamino)ethylsulfanyl]-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-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is CN(C)CCSc1ccc(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-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The InChIKey is OCFROEYZZQGDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O3S3/c1-31(2)12-13-36-19-7-6-16(14-28-19)38(34,35)32-10-8-15(9-11-32)29-24-30-23(27)22(37-24)21(33)20-17(25)4-3-5-18(20)26/h3-7,14-15H,8-13,27H2,1-2H3,(H,29,30).

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

[4-amino-2-[[1-[[6-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 582.72 g/mol, XLogP of 3.55, 10 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-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 10008447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).