2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone

C97H84F8N20O7S2 — CID 158851100

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 158851100) has the molecular formula C97H84F8N20O7S2 and a molecular weight of 1857.99 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone
• PubChem CID: 158851100
• Molecular Formula: C97H84F8N20O7S2
• Molecular Weight: 1857.99 g/mol
• Exact Mass: 1856.61
• IUPAC Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone
• SMILES: COc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)C(C)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CC=C(c2ncco2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(c2ncco2)CC1
• InChI: InChI=1S/C25H23F2N5OS.C24H21F2N5O2S.C24H21F2N5O2.C24H19F2N5O2/c1-15-13-31(12-11-21-23(15)34-16(2)28-21)22(33)14-32-25(18-5-9-20(27)10-6-18)29-24(30-32)17-3-7-19(26)8-4-17;1-33-24-27-19-10-12-30(13-11-20(19)34-24)21(32)14-31-23(16-4-8-18(26)9-5-16)28-22(29-31)15-2-6-17(25)7-3-15;2*25-19-5-1-16(2-6-19)22-28-23(17-3-7-20(26)8-4-17)31(29-22)15-21(32)30-12-9-18(10-13-30)24-27-11-14-33-24/h3-10,15H,11-14H2,1-2H3;2-9H,10-14H2,1H3;1-8,11,14,18H,9-10,12-13,15H2;1-9,11,14H,10,12-13,15H2
• InChIKey: IZLNXCPGDNHNJC-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 291.15 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.99
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone?

The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone (CID 158851100) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone is COc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)C(C)CN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CC=C(c2ncco2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(c2ncco2)CC1.

What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone?

The InChIKey is IZLNXCPGDNHNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5OS.C24H21F2N5O2S.C24H21F2N5O2.C24H19F2N5O2/c1-15-13-31(12-11-21-23(15)34-16(2)28-21)22(33)14-32-25(18-5-9-20(27)10-6-18)29-24(30-32)17-3-7-19(26)8-4-17;1-33-24-27-19-10-12-30(13-11-20(19)34-24)21(32)14-31-23(16-4-8-18(26)9-5-16)28-22(29-31)15-2-6-17(25)7-3-15;2*25-19-5-1-16(2-6-19)22-28-23(17-3-7-20(26)8-4-17)31(29-22)15-21(32)30-12-9-18(10-13-30)24-27-11-14-33-24/h3-10,15H,11-14H2,1-2H3;2-9H,10-14H2,1H3;1-8,11,14,18H,9-10,12-13,15H2;1-9,11,14H,10,12-13,15H2.

What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone?

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 1857.99 g/mol, XLogP of 17.31, 19 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 158851100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).