2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid

C27H33N5O5S2 — CID 70086280

About 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid

2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid (PubChem CID 70086280) has the molecular formula C27H33N5O5S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
• PubChem CID: 70086280
• Molecular Formula: C27H33N5O5S2
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
• SMILES: CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc3ccccc3s2)C(=O)N2CCN(CC(=O)O)CC2)C1
• InChI: InChI=1S/C27H33N5O5S2/c1-27(2)15-18-6-5-9-22(25(18)28-17-27)39(36,37)30-20(14-23-29-19-7-3-4-8-21(19)38-23)26(35)32-12-10-31(11-13-32)16-24(33)34/h3-9,20,28,30H,10-17H2,1-2H3,(H,33,34)
• InChIKey: LFOCYPNDERCQSL-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid (CID 70086280) is 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid is CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc3ccccc3s2)C(=O)N2CCN(CC(=O)O)CC2)C1.

What is the InChIKey of 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid?

The InChIKey is LFOCYPNDERCQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S2/c1-27(2)15-18-6-5-9-22(25(18)28-17-27)39(36,37)30-20(14-23-29-19-7-3-4-8-21(19)38-23)26(35)32-12-10-31(11-13-32)16-24(33)34/h3-9,20,28,30H,10-17H2,1-2H3,(H,33,34).

What are the key properties of 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid?

2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid has a molecular weight of 571.73 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70086280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).