[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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane

C81H104F6N18O10S9 — CID 157399259

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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane

[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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane (PubChem CID 157399259) has the molecular formula C81H104F6N18O10S9 and a molecular weight of 1892.43 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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane.

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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane
• PubChem CID: 157399259
• Molecular Formula: C81H104F6N18O10S9
• Molecular Weight: 1892.43 g/mol
• Exact Mass: 1890.56
• 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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane
• SMILES: C.C.C.CN(C)CCCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1.CN1CCCC1CCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1.Nc1nc(NC2CCN(S(=O)(=O)c3ccc(SCCN4CCOCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C27H32F2N6O3S3.C26H30F2N6O4S3.C25H30F2N6O3S3.3CH4/c1-34-12-3-4-18(34)11-15-39-22-8-7-19(16-31-22)41(37,38)35-13-9-17(10-14-35)32-27-33-26(30)25(40-27)24(36)23-20(28)5-2-6-21(23)29;27-19-2-1-3-20(28)22(19)23(35)24-25(29)32-26(40-24)31-17-6-8-34(9-7-17)41(36,37)18-4-5-21(30-16-18)39-15-12-33-10-13-38-14-11-33;1-32(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;;;/h2,5-8,16-18H,3-4,9-15,30H2,1H3,(H,32,33);1-5,16-17H,6-15,29H2,(H,31,32);3,5-8,15-16H,4,9-14,28H2,1-2H3,(H,30,31);3*1H4
• InChIKey: BMYGNAQCBQOIHZ-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 373.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1892.43
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane?

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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane (CID 157399259) 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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane.

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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane?

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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane is C.C.C.CN(C)CCCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1.CN1CCCC1CCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1.Nc1nc(NC2CCN(S(=O)(=O)c3ccc(SCCN4CCOCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F.

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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane?

The InChIKey is BMYGNAQCBQOIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3S3.C26H30F2N6O4S3.C25H30F2N6O3S3.3CH4/c1-34-12-3-4-18(34)11-15-39-22-8-7-19(16-31-22)41(37,38)35-13-9-17(10-14-35)32-27-33-26(30)25(40-27)24(36)23-20(28)5-2-6-21(23)29;27-19-2-1-3-20(28)22(19)23(35)24-25(29)32-26(40-24)31-17-6-8-34(9-7-17)41(36,37)18-4-5-21(30-16-18)39-15-12-33-10-13-38-14-11-33;1-32(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;;;/h2,5-8,16-18H,3-4,9-15,30H2,1H3,(H,32,33);1-5,16-17H,6-15,29H2,(H,31,32);3,5-8,15-16H,4,9-14,28H2,1-2H3,(H,30,31);3*1H4.

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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane?

[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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane has a molecular weight of 1892.43 g/mol, XLogP of 13.64, 31 rotatable bonds, 6 hydrogen bond donors, and 31 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;[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methane is sourced from PubChem (CID 157399259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).