ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate

C25H30ClN5O5S2 — CID 139897914

About ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate

ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate (PubChem CID 139897914) has the molecular formula C25H30ClN5O5S2 and a molecular weight of 580.13 g/mol. Its IUPAC name is ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate
• PubChem CID: 139897914
• Molecular Formula: C25H30ClN5O5S2
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.14
• IUPAC Name: ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate
• SMILES: CCOC(=O)CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(s1)CN(C)CC2
• InChI: InChI=1S/C25H30ClN5O5S2/c1-3-36-23(32)7-5-18-14-30(38(34,35)22-13-16-12-17(26)4-6-19(16)27-22)10-11-31(18)25(33)24-28-20-8-9-29(2)15-21(20)37-24/h4,6,12-13,18,27H,3,5,7-11,14-15H2,1-2H3
• InChIKey: BOBUYDNRFSITDQ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate?

The IUPAC name of ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate (CID 139897914) is ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate is CCOC(=O)CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(s1)CN(C)CC2.

What is the InChIKey of ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate?

The InChIKey is BOBUYDNRFSITDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O5S2/c1-3-36-23(32)7-5-18-14-30(38(34,35)22-13-16-12-17(26)4-6-19(16)27-22)10-11-31(18)25(33)24-28-20-8-9-29(2)15-21(20)37-24/h4,6,12-13,18,27H,3,5,7-11,14-15H2,1-2H3.

What are the key properties of ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate?

ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate has a molecular weight of 580.13 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate is sourced from PubChem (CID 139897914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).