bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C55H63BrN10O4S2 — CID 159571245

About bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 159571245) has the molecular formula C55H63BrN10O4S2 and a molecular weight of 1072.21 g/mol. Its IUPAC name is bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• PubChem CID: 159571245
• Molecular Formula: C55H63BrN10O4S2
• Molecular Weight: 1072.21 g/mol
• Exact Mass: 1070.37
• IUPAC Name: bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• SMILES: Brc1ccccc1.C.O=C(c1ccc2c(c1)CCCN2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1ccc2c(c1)CCCN2c1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
• InChI: InChI=1S/C27H29N5O2S.C21H25N5O2S.C6H5Br.CH4/c33-26(21-8-9-24-20(17-21)5-4-11-32(24)22-6-2-1-3-7-22)31-18-23(19-31)29-12-14-30(15-13-29)27(34)25-28-10-16-35-25;27-20(16-3-4-18-15(12-16)2-1-5-22-18)26-13-17(14-26)24-7-9-25(10-8-24)21(28)19-23-6-11-29-19;7-6-4-2-1-3-5-6;/h1-3,6-10,16-17,23H,4-5,11-15,18-19H2;3-4,6,11-12,17,22H,1-2,5,7-10,13-14H2;1-5H;1H4
• InChIKey: MHVRKKRZLLZGMU-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 128.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.21
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The IUPAC name of bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 159571245) is bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

What is the SMILES notation for bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The canonical SMILES for bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is Brc1ccccc1.C.O=C(c1ccc2c(c1)CCCN2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1ccc2c(c1)CCCN2c1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.

What is the InChIKey of bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The InChIKey is MHVRKKRZLLZGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S.C21H25N5O2S.C6H5Br.CH4/c33-26(21-8-9-24-20(17-21)5-4-11-32(24)22-6-2-1-3-7-22)31-18-23(19-31)29-12-14-30(15-13-29)27(34)25-28-10-16-35-25;27-20(16-3-4-18-15(12-16)2-1-5-22-18)26-13-17(14-26)24-7-9-25(10-8-24)21(28)19-23-6-11-29-19;7-6-4-2-1-3-5-6;/h1-3,6-10,16-17,23H,4-5,11-15,18-19H2;3-4,6,11-12,17,22H,1-2,5,7-10,13-14H2;1-5H;1H4.

What are the key properties of bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 1072.21 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 159571245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).