2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone

C31H40N4OS — CID 58369720

About 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone

2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone (PubChem CID 58369720) has the molecular formula C31H40N4OS and a molecular weight of 516.76 g/mol. Its IUPAC name is 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone
• PubChem CID: 58369720
• Molecular Formula: C31H40N4OS
• Molecular Weight: 516.76 g/mol
• Exact Mass: 516.29
• IUPAC Name: 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone
• SMILES: CCCN(CCC1CCC(CC(=O)c2ccc(-c3ccccc3)cn2)CC1)[C@H]1CCc2nc(N)sc2C1
• InChI: InChI=1S/C31H40N4OS/c1-2-17-35(26-13-15-28-30(20-26)37-31(32)34-28)18-16-22-8-10-23(11-9-22)19-29(36)27-14-12-25(21-33-27)24-6-4-3-5-7-24/h3-7,12,14,21-23,26H,2,8-11,13,15-20H2,1H3,(H2,32,34)/t22?,23?,26-/m0/s1
• InChIKey: LQVVNAGUEABVPS-JGZAQREWSA-N
• XLogP: 6.83
• TPSA: 72.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone?

The IUPAC name of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone (CID 58369720) is 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone.

What is the SMILES notation for 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone?

The canonical SMILES for 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone is CCCN(CCC1CCC(CC(=O)c2ccc(-c3ccccc3)cn2)CC1)[C@H]1CCc2nc(N)sc2C1.

What is the InChIKey of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone?

The InChIKey is LQVVNAGUEABVPS-JGZAQREWSA-N. The full InChI is InChI=1S/C31H40N4OS/c1-2-17-35(26-13-15-28-30(20-26)37-31(32)34-28)18-16-22-8-10-23(11-9-22)19-29(36)27-14-12-25(21-33-27)24-6-4-3-5-7-24/h3-7,12,14,21-23,26H,2,8-11,13,15-20H2,1H3,(H2,32,34)/t22?,23?,26-/m0/s1.

What are the key properties of 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone?

2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone has a molecular weight of 516.76 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-1-(5-phenyl-2-pyridinyl)ethanone is sourced from PubChem (CID 58369720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).