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

C28H29N5O6S2 — CID 43966050

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

ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43966050) has the molecular formula C28H29N5O6S2 and a molecular weight of 595.70 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 43966050
• Molecular Formula: C28H29N5O6S2
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.16
• IUPAC Name: ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3cccnc3)c3nc4c(OC)cccc4s3)cc2)CC1
• InChI: InChI=1S/C28H29N5O6S2/c1-3-39-28(35)31-14-16-32(17-15-31)41(36,37)22-11-9-21(10-12-22)26(34)33(19-20-6-5-13-29-18-20)27-30-25-23(38-2)7-4-8-24(25)40-27/h4-13,18H,3,14-17,19H2,1-2H3
• InChIKey: BJYDQEQJOISCOS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 122.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43966050) is ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3cccnc3)c3nc4c(OC)cccc4s3)cc2)CC1.

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

The InChIKey is BJYDQEQJOISCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S2/c1-3-39-28(35)31-14-16-32(17-15-31)41(36,37)22-11-9-21(10-12-22)26(34)33(19-20-6-5-13-29-18-20)27-30-25-23(38-2)7-4-8-24(25)40-27/h4-13,18H,3,14-17,19H2,1-2H3.

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

ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 595.70 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43966050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).