1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine

C100H138BrIN24O5S3 — CID 157069331

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine (PubChem CID 157069331) has the molecular formula C100H138BrIN24O5S3 and a molecular weight of 2059.38 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine.

Molecular Properties

• Compound Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine
• PubChem CID: 157069331
• Molecular Formula: C100H138BrIN24O5S3
• Molecular Weight: 2059.38 g/mol
• Exact Mass: 2056.87
• IUPAC Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine
• SMILES: CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.Cn1cc(I)cn1.Cn1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.Cn1cc(N2CCNCC2)cn1.Cn1cccn1.Cn1cccn1
• InChI: InChI=1S/2C24H32N4OS.C19H21BrN2OS.C13H22N4O2.C8H14N4.C4H5IN2.2C4H6N2/c2*1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28;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;1-13(2,3)19-12(18)17-7-5-16(6-8-17)11-9-14-15(4)10-11;1-11-7-8(6-10-11)12-4-2-9-3-5-12;1-7-3-4(5)2-6-7;2*1-6-4-2-3-5-6/h2*5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;9-10H,5-8H2,1-4H3;6-7,9H,2-5H2,1H3;2-3H,1H3;2*2-4H,1H3
• InChIKey: ACFXSRCLZVKNAU-UHFFFAOYSA-N
• XLogP: 19.18
• TPSA: 287.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2059.38
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

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 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine?

The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine (CID 157069331) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine.

What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine?

The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine is CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.Cn1cc(I)cn1.Cn1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.Cn1cc(N2CCNCC2)cn1.Cn1cccn1.Cn1cccn1.

What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine?

The InChIKey is ACFXSRCLZVKNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H32N4OS.C19H21BrN2OS.C13H22N4O2.C8H14N4.C4H5IN2.2C4H6N2/c2*1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28;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;1-13(2,3)19-12(18)17-7-5-16(6-8-17)11-9-14-15(4)10-11;1-11-7-8(6-10-11)12-4-2-9-3-5-12;1-7-3-4(5)2-6-7;2*1-6-4-2-3-5-6/h2*5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;9-10H,5-8H2,1-4H3;6-7,9H,2-5H2,1H3;2-3H,1H3;2*2-4H,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 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine?

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine has a molecular weight of 2059.38 g/mol, XLogP of 19.18, 28 rotatable bonds, 4 hydrogen bond donors, and 28 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 4-(1-methylpyrazol-4-yl)piperazine-1-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one);4-iodo-1-methylpyrazole;bis(1-methylpyrazole);1-(1-methylpyrazol-4-yl)piperazine is sourced from PubChem (CID 157069331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).