ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C27H25F2N5O5S2 — CID 43988055

About ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43988055) has the molecular formula C27H25F2N5O5S2 and a molecular weight of 601.66 g/mol. Its IUPAC name is ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 43988055
• Molecular Formula: C27H25F2N5O5S2
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.13
• IUPAC Name: ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccccn3)c3nc4c(F)cc(F)cc4s3)cc2)CC1
• InChI: InChI=1S/C27H25F2N5O5S2/c1-2-39-27(36)32-11-13-33(14-12-32)41(37,38)21-8-6-18(7-9-21)25(35)34(17-20-5-3-4-10-30-20)26-31-24-22(29)15-19(28)16-23(24)40-26/h3-10,15-16H,2,11-14,17H2,1H3
• InChIKey: OKVOVJUGWMUWMV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 113.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43988055) is ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccccn3)c3nc4c(F)cc(F)cc4s3)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The InChIKey is OKVOVJUGWMUWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O5S2/c1-2-39-27(36)32-11-13-33(14-12-32)41(37,38)21-8-6-18(7-9-21)25(35)34(17-20-5-3-4-10-30-20)26-31-24-22(29)15-19(28)16-23(24)40-26/h3-10,15-16H,2,11-14,17H2,1H3.

What are the key properties of ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?

ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 601.66 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43988055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).