bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid

C65H79N11O8S2 — CID 158485016

About bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid

bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid (PubChem CID 158485016) has the molecular formula C65H79N11O8S2 and a molecular weight of 1206.55 g/mol. Its IUPAC name is bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
• PubChem CID: 158485016
• Molecular Formula: C65H79N11O8S2
• Molecular Weight: 1206.55 g/mol
• Exact Mass: 1205.56
• IUPAC Name: bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
• SMILES: CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CN1CCN(c2ccc(C(=O)O)nc2)CC1
• InChI: InChI=1S/2C27H32N4O3S.C11H15N3O2/c2*1-27(2,3)34-26(33)29-22-9-7-19(25-6-5-15-35-25)16-20(22)17-24(32)23-10-8-21(18-28-23)31-13-11-30(4)12-14-31;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9/h2*5-10,15-16,18H,11-14,17H2,1-4H3,(H,29,33);2-3,8H,4-7H2,1H3,(H,15,16)
• InChIKey: HHZKMZMTHLBRJU-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 206.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.55
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?

The IUPAC name of bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid (CID 158485016) is bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid.

What is the SMILES notation for bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?

The canonical SMILES for bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid is CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.CN1CCN(c2ccc(C(=O)O)nc2)CC1.

What is the InChIKey of bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?

The InChIKey is HHZKMZMTHLBRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H32N4O3S.C11H15N3O2/c2*1-27(2,3)34-26(33)29-22-9-7-19(25-6-5-15-35-25)16-20(22)17-24(32)23-10-8-21(18-28-23)31-13-11-30(4)12-14-31;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9/h2*5-10,15-16,18H,11-14,17H2,1-4H3,(H,29,33);2-3,8H,4-7H2,1H3,(H,15,16).

What are the key properties of bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?

bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid has a molecular weight of 1206.55 g/mol, XLogP of 11.20, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 158485016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).