3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane

C26H34ClN5O2S — CID 167567736

About 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane

3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane (PubChem CID 167567736) has the molecular formula C26H34ClN5O2S and a molecular weight of 516.11 g/mol. Its IUPAC name is 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane.

Molecular Properties

• Compound Name: 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane
• PubChem CID: 167567736
• Molecular Formula: C26H34ClN5O2S
• Molecular Weight: 516.11 g/mol
• Exact Mass: 515.21
• IUPAC Name: 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane
• SMILES: C.CC(=O)N(CC1CCN(C)CC1)c1c(C(=O)NCc2ccc3c(N)nccc3c2)sc(Cl)c1C
• InChI: InChI=1S/C25H30ClN5O2S.CH4/c1-15-21(31(16(2)32)14-17-7-10-30(3)11-8-17)22(34-23(15)26)25(33)29-13-18-4-5-20-19(12-18)6-9-28-24(20)27;/h4-6,9,12,17H,7-8,10-11,13-14H2,1-3H3,(H2,27,28)(H,29,33);1H4
• InChIKey: FMRCYNHNWUWHFD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.11
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane?

The IUPAC name of 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane (CID 167567736) is 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane.

What is the SMILES notation for 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane?

The canonical SMILES for 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane is C.CC(=O)N(CC1CCN(C)CC1)c1c(C(=O)NCc2ccc3c(N)nccc3c2)sc(Cl)c1C.

What is the InChIKey of 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane?

The InChIKey is FMRCYNHNWUWHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2S.CH4/c1-15-21(31(16(2)32)14-17-7-10-30(3)11-8-17)22(34-23(15)26)25(33)29-13-18-4-5-20-19(12-18)6-9-28-24(20)27;/h4-6,9,12,17H,7-8,10-11,13-14H2,1-3H3,(H2,27,28)(H,29,33);1H4.

What are the key properties of 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane?

3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane has a molecular weight of 516.11 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane is sourced from PubChem (CID 167567736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).