[1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate

C27H30N8O5S — CID 130234021

About [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate

[1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate (PubChem CID 130234021) has the molecular formula C27H30N8O5S and a molecular weight of 578.66 g/mol. Its IUPAC name is [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate
• PubChem CID: 130234021
• Molecular Formula: C27H30N8O5S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.21
• IUPAC Name: [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3nccc(N4CCC(C)(OC(=O)O)CC4)n3)c2s1
• InChI: InChI=1S/C27H30N8O5S/c1-4-28-24(37)34-25-32-19-12-16(17-13-30-22(15(2)36)31-14-17)11-18(21(19)41-25)23-29-8-5-20(33-23)35-9-6-27(3,7-10-35)40-26(38)39/h5,8,11-15,36H,4,6-7,9-10H2,1-3H3,(H,38,39)(H2,28,32,34,37)
• InChIKey: MNBHGTCNFVCGCZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 175.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate?

The IUPAC name of [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate (CID 130234021) is [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate.

What is the SMILES notation for [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate?

The canonical SMILES for [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3nccc(N4CCC(C)(OC(=O)O)CC4)n3)c2s1.

What is the InChIKey of [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate?

The InChIKey is MNBHGTCNFVCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O5S/c1-4-28-24(37)34-25-32-19-12-16(17-13-30-22(15(2)36)31-14-17)11-18(21(19)41-25)23-29-8-5-20(33-23)35-9-6-27(3,7-10-35)40-26(38)39/h5,8,11-15,36H,4,6-7,9-10H2,1-3H3,(H,38,39)(H2,28,32,34,37).

What are the key properties of [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate?

[1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate has a molecular weight of 578.66 g/mol, XLogP of 4.46, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 130234021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).