1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid

C29H30N8O3S — CID 87222592

About 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid

1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 87222592) has the molecular formula C29H30N8O3S and a molecular weight of 570.68 g/mol. Its IUPAC name is 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid
• PubChem CID: 87222592
• Molecular Formula: C29H30N8O3S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.22
• IUPAC Name: 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid
• SMILES: CCCC1(C(=O)O)CCN(c2ncc(-c3cc(-c4ccc(C#N)cn4)c4sc(NC(=O)NCC)nc4c3)cn2)CC1
• InChI: InChI=1S/C29H30N8O3S/c1-3-7-29(25(38)39)8-10-37(11-9-29)26-33-16-20(17-34-26)19-12-21(22-6-5-18(14-30)15-32-22)24-23(13-19)35-28(41-24)36-27(40)31-4-2/h5-6,12-13,15-17H,3-4,7-11H2,1-2H3,(H,38,39)(H2,31,35,36,40)
• InChIKey: KEYRTJWCHQTBGV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 157.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid (CID 87222592) is 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(c2ncc(-c3cc(-c4ccc(C#N)cn4)c4sc(NC(=O)NCC)nc4c3)cn2)CC1.

What is the InChIKey of 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?

The InChIKey is KEYRTJWCHQTBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3S/c1-3-7-29(25(38)39)8-10-37(11-9-29)26-33-16-20(17-34-26)19-12-21(22-6-5-18(14-30)15-32-22)24-23(13-19)35-28(41-24)36-27(40)31-4-2/h5-6,12-13,15-17H,3-4,7-11H2,1-2H3,(H,38,39)(H2,31,35,36,40).

What are the key properties of 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?

1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 570.68 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 87222592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).