ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate

C29H32N8O3S — CID 66977337

About ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate

ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate (PubChem CID 66977337) has the molecular formula C29H32N8O3S and a molecular weight of 572.70 g/mol. Its IUPAC name is ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate
• PubChem CID: 66977337
• Molecular Formula: C29H32N8O3S
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.23
• IUPAC Name: ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate
• SMILES: C=CCC1(C(=O)OCC)CCN(c2ncc(-c3cc(-c4cnccn4)c4sc(N(CC)C(N)=O)nc4c3)cn2)CC1
• InChI: InChI=1S/C29H32N8O3S/c1-4-7-29(25(38)40-6-3)8-12-36(13-9-29)27-33-16-20(17-34-27)19-14-21(23-18-31-10-11-32-23)24-22(15-19)35-28(41-24)37(5-2)26(30)39/h4,10-11,14-18H,1,5-9,12-13H2,2-3H3,(H2,30,39)
• InChIKey: SKRIJMDXRNEJQQ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 140.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate (CID 66977337) is ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate is C=CCC1(C(=O)OCC)CCN(c2ncc(-c3cc(-c4cnccn4)c4sc(N(CC)C(N)=O)nc4c3)cn2)CC1.

What is the InChIKey of ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate?

The InChIKey is SKRIJMDXRNEJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3S/c1-4-7-29(25(38)40-6-3)8-12-36(13-9-29)27-33-16-20(17-34-27)19-14-21(23-18-31-10-11-32-23)24-22(15-19)35-28(41-24)37(5-2)26(30)39/h4,10-11,14-18H,1,5-9,12-13H2,2-3H3,(H2,30,39).

What are the key properties of ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate?

ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate has a molecular weight of 572.70 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[2-[carbamoyl(ethyl)amino]-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-prop-2-enylpiperidine-4-carboxylate is sourced from PubChem (CID 66977337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).