N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide

C28H37N5OS — CID 75166399

About N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide

N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 75166399) has the molecular formula C28H37N5OS and a molecular weight of 491.71 g/mol. Its IUPAC name is N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide
• PubChem CID: 75166399
• Molecular Formula: C28H37N5OS
• Molecular Weight: 491.71 g/mol
• Exact Mass: 491.27
• IUPAC Name: N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide
• SMILES: CCCN(CCC1CCC(NC(=O)c2cccc3ncccc23)CC1)C1CCc2nc(N)sc2C1
• InChI: InChI=1S/C28H37N5OS/c1-2-16-33(21-12-13-25-26(18-21)35-28(29)32-25)17-14-19-8-10-20(11-9-19)31-27(34)23-5-3-7-24-22(23)6-4-15-30-24/h3-7,15,19-21H,2,8-14,16-18H2,1H3,(H2,29,32)(H,31,34)
• InChIKey: OEWFPGBVQIGQBF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.71
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide?

The IUPAC name of N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 75166399) is N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide.

What is the SMILES notation for N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide?

The canonical SMILES for N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide is CCCN(CCC1CCC(NC(=O)c2cccc3ncccc23)CC1)C1CCc2nc(N)sc2C1.

What is the InChIKey of N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide?

The InChIKey is OEWFPGBVQIGQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5OS/c1-2-16-33(21-12-13-25-26(18-21)35-28(29)32-25)17-14-19-8-10-20(11-9-19)31-27(34)23-5-3-7-24-22(23)6-4-15-30-24/h3-7,15,19-21H,2,8-14,16-18H2,1H3,(H2,29,32)(H,31,34).

What are the key properties of N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide?

N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 491.71 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 75166399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).