1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine

C102H129BrN16O13S3 — CID 158282076

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 158282076) has the molecular formula C102H129BrN16O13S3 and a molecular weight of 1963.36 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine
• PubChem CID: 158282076
• Molecular Formula: C102H129BrN16O13S3
• Molecular Weight: 1963.36 g/mol
• Exact Mass: 1960.83
• IUPAC Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine
• SMILES: CC(C)(C)OC(=O)N1CCC2=NOC(C)(O)C2C1.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12.Cc1onc2c1CN(C(=O)OC(C)(C)C)CC2.Cc1onc2c1CNCC2
• InChI: InChI=1S/2C26H30N4O2S.C19H21BrN2OS.C12H20N2O4.C12H18N2O3.C7H10N2O/c2*1-3-4-7-18(12-19-14-27-22-9-6-5-8-20(19)22)13-24(31)25-15-28-26(33-25)30-11-10-23-21(16-30)17(2)32-29-23;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-11(2,3)17-10(15)14-6-5-9-8(7-14)12(4,16)18-13-9;1-8-9-7-14(6-5-10(9)13-17-8)11(15)16-12(2,3)4;1-5-6-4-8-3-2-7(6)9-10-5/h2*5-6,8-9,14-15,18,27H,3-4,7,10-13,16H2,1-2H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;8,16H,5-7H2,1-4H3;5-7H2,1-4H3;8H,2-4H2,1H3
• InChIKey: GKIICOAUYWURPM-UHFFFAOYSA-N
• XLogP: 22.46
• TPSA: 360.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.36
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine?

The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine (CID 158282076) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine.

What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine?

The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine is CC(C)(C)OC(=O)N1CCC2=NOC(C)(O)C2C1.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12.Cc1onc2c1CN(C(=O)OC(C)(C)C)CC2.Cc1onc2c1CNCC2.

What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine?

The InChIKey is GKIICOAUYWURPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30N4O2S.C19H21BrN2OS.C12H20N2O4.C12H18N2O3.C7H10N2O/c2*1-3-4-7-18(12-19-14-27-22-9-6-5-8-20(19)22)13-24(31)25-15-28-26(33-25)30-11-10-23-21(16-30)17(2)32-29-23;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-11(2,3)17-10(15)14-6-5-9-8(7-14)12(4,16)18-13-9;1-8-9-7-14(6-5-10(9)13-17-8)11(15)16-12(2,3)4;1-5-6-4-8-3-2-7(6)9-10-5/h2*5-6,8-9,14-15,18,27H,3-4,7,10-13,16H2,1-2H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;8,16H,5-7H2,1-4H3;5-7H2,1-4H3;8H,2-4H2,1H3.

What are the key properties of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine?

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 1963.36 g/mol, XLogP of 22.46, 26 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 3-hydroxy-3-methyl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 158282076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).