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

C56H63BrN10O4S2 — CID 160691295

IUPAC(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESBrCc1ccccc1.O=C(c1ccc2c(c1)CCCN2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1ccc2c(c1)CCCN2Cc1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C28H31N5O2S.C21H25N5O2S.C7H7Br/c34-27(23-8-9-25-22(17-23)7-4-11-32(25)18-21-5-2-1-3-6-21)33-19-24(20-33)30-12-14-31(15-13-30)28(35)26-29-10-16-36-26;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;8-6-7-4-2-1-3-5-7/h1-3,5-6,8-10,16-17,24H,4,7,11-15,18-20H2;3-4,6,11-12,17,22H,1-2,5,7-10,13-14H2;1-5H,6H2
InChIKeyRPKZQAIRCPZWQS-UHFFFAOYSA-N
MW1084.22 g/mol
LogP7.74
Rot. Bonds9

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

(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 160691295) has the molecular formula C56H63BrN10O4S2 and a molecular weight of 1084.22 g/mol. Its IUPAC name is (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;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(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID160691295
Molecular FormulaC56H63BrN10O4S2
Molecular Weight1084.22 g/mol
Exact Mass1082.37
IUPAC Name(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESBrCc1ccccc1.O=C(c1ccc2c(c1)CCCN2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1ccc2c(c1)CCCN2Cc1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C28H31N5O2S.C21H25N5O2S.C7H7Br/c34-27(23-8-9-25-22(17-23)7-4-11-32(25)18-21-5-2-1-3-6-21)33-19-24(20-33)30-12-14-31(15-13-30)28(35)26-29-10-16-36-26;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;8-6-7-4-2-1-3-5-7/h1-3,5-6,8-10,16-17,24H,4,7,11-15,18-20H2;3-4,6,11-12,17,22H,1-2,5,7-10,13-14H2;1-5H,6H2
InChIKeyRPKZQAIRCPZWQS-UHFFFAOYSA-N
XLogP7.74
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.22
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;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 (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 160691295) is (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;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 (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;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 (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is BrCc1ccccc1.O=C(c1ccc2c(c1)CCCN2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1ccc2c(c1)CCCN2Cc1ccccc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is RPKZQAIRCPZWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S.C21H25N5O2S.C7H7Br/c34-27(23-8-9-25-22(17-23)7-4-11-32(25)18-21-5-2-1-3-6-21)33-19-24(20-33)30-12-14-31(15-13-30)28(35)26-29-10-16-36-26;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;8-6-7-4-2-1-3-5-7/h1-3,5-6,8-10,16-17,24H,4,7,11-15,18-20H2;3-4,6,11-12,17,22H,1-2,5,7-10,13-14H2;1-5H,6H2.
What are the key properties of (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;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 1084.22 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;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 160691295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).