1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one

C101H89F9N26O8S3 — CID 160695639

About 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one

1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one (PubChem CID 160695639) has the molecular formula C101H89F9N26O8S3 and a molecular weight of 2062.18 g/mol. Its IUPAC name is 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one.

Molecular Properties

• Compound Name: 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one
• PubChem CID: 160695639
• Molecular Formula: C101H89F9N26O8S3
• Molecular Weight: 2062.18 g/mol
• Exact Mass: 2060.64
• IUPAC Name: 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one
• SMILES: CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.CCNC(=O)Nc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.CNC(=O)Nc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccccc2F)C(=O)C1
• InChI: InChI=1S/C26H20F3N5O2.C26H25F2N7O2S.C25H23F2N7O2S.C24H21F2N7O2S/c27-19-9-5-17(6-10-19)25-30-26(18-7-11-20(28)12-8-18)34(31-25)16-23(35)32-13-14-33(24(36)15-32)22-4-2-1-3-21(22)29;1-15(2)29-25(37)32-26-30-20-11-12-34(13-21(20)38-26)22(36)14-35-24(17-5-9-19(28)10-6-17)31-23(33-35)16-3-7-18(27)8-4-16;1-2-28-24(36)31-25-29-19-11-12-33(13-20(19)37-25)21(35)14-34-23(16-5-9-18(27)10-6-16)30-22(32-34)15-3-7-17(26)8-4-15;1-27-23(35)30-24-28-18-10-11-32(12-19(18)36-24)20(34)13-33-22(15-4-8-17(26)9-5-15)29-21(31-33)14-2-6-16(25)7-3-14/h1-12H,13-16H2;3-10,15H,11-14H2,1-2H3,(H2,29,30,32,37);3-10H,2,11-14H2,1H3,(H2,28,29,31,36);2-9H,10-13H2,1H3,(H2,27,28,30,35)
• InChIKey: RPYOTURZWJKTHZ-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 386.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2062.18
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one?

The IUPAC name of 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one (CID 160695639) is 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one.

What is the SMILES notation for 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one?

The canonical SMILES for 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one is CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.CCNC(=O)Nc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.CNC(=O)Nc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccccc2F)C(=O)C1.

What is the InChIKey of 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one?

The InChIKey is RPYOTURZWJKTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2.C26H25F2N7O2S.C25H23F2N7O2S.C24H21F2N7O2S/c27-19-9-5-17(6-10-19)25-30-26(18-7-11-20(28)12-8-18)34(31-25)16-23(35)32-13-14-33(24(36)15-32)22-4-2-1-3-21(22)29;1-15(2)29-25(37)32-26-30-20-11-12-34(13-21(20)38-26)22(36)14-35-24(17-5-9-19(28)10-6-17)31-23(33-35)16-3-7-18(27)8-4-16;1-2-28-24(36)31-25-29-19-11-12-33(13-20(19)37-25)21(35)14-34-23(16-5-9-18(27)10-6-16)30-22(32-34)15-3-7-17(26)8-4-15;1-27-23(35)30-24-28-18-10-11-32(12-19(18)36-24)20(34)13-33-22(15-4-8-17(26)9-5-15)29-21(31-33)14-2-6-16(25)7-3-14/h1-12H,13-16H2;3-10,15H,11-14H2,1-2H3,(H2,29,30,32,37);3-10H,2,11-14H2,1H3,(H2,28,29,31,36);2-9H,10-13H2,1H3,(H2,27,28,30,35).

What are the key properties of 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one?

1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one has a molecular weight of 2062.18 g/mol, XLogP of 16.12, 22 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one is sourced from PubChem (CID 160695639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).