N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride

C28H29ClN4O3S — CID 68999100

About N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride

N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride (PubChem CID 68999100) has the molecular formula C28H29ClN4O3S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride
• PubChem CID: 68999100
• Molecular Formula: C28H29ClN4O3S
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.16
• IUPAC Name: N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride
• SMILES: Cc1ccsc1C(=O)Nc1cc(C(=O)N2CC(C)OC(C)C2)ccc1/C=C/c1n[nH]c2ccccc12.Cl
• InChI: InChI=1S/C28H28N4O3S.ClH/c1-17-12-13-36-26(17)27(33)29-25-14-21(28(34)32-15-18(2)35-19(3)16-32)9-8-20(25)10-11-24-22-6-4-5-7-23(22)30-31-24;/h4-14,18-19H,15-16H2,1-3H3,(H,29,33)(H,30,31);1H/b11-10+
• InChIKey: BZBNTNASWIMKFF-ASTDGNLGSA-N
• XLogP: 6.03
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride?

The IUPAC name of N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride (CID 68999100) is N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride?

The canonical SMILES for N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride is Cc1ccsc1C(=O)Nc1cc(C(=O)N2CC(C)OC(C)C2)ccc1/C=C/c1n[nH]c2ccccc12.Cl.

What is the InChIKey of N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride?

The InChIKey is BZBNTNASWIMKFF-ASTDGNLGSA-N. The full InChI is InChI=1S/C28H28N4O3S.ClH/c1-17-12-13-36-26(17)27(33)29-25-14-21(28(34)32-15-18(2)35-19(3)16-32)9-8-20(25)10-11-24-22-6-4-5-7-23(22)30-31-24;/h4-14,18-19H,15-16H2,1-3H3,(H,29,33)(H,30,31);1H/b11-10+;.

What are the key properties of N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride?

N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride has a molecular weight of 537.09 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 68999100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).