ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate

C30H41FN6O2S — CID 118909326

About ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate (PubChem CID 118909326) has the molecular formula C30H41FN6O2S and a molecular weight of 568.76 g/mol. Its IUPAC name is ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate
• PubChem CID: 118909326
• Molecular Formula: C30H41FN6O2S
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.30
• IUPAC Name: ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(C2=CC(Nc3nc(-c4cc(F)cc(CC)c4)c(CN4CCCC4)s3)NC=C2)CC1
• InChI: InChI=1S/C30H41FN6O2S/c1-3-22-17-23(19-24(31)18-22)29-26(21-36-10-5-6-11-36)40-30(34-29)33-27-20-25(7-9-32-27)37-15-13-35(14-16-37)12-8-28(38)39-4-2/h7,9,17-20,27,32H,3-6,8,10-16,21H2,1-2H3,(H,33,34)
• InChIKey: NSLPXALUQJLTEZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate (CID 118909326) is ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(C2=CC(Nc3nc(-c4cc(F)cc(CC)c4)c(CN4CCCC4)s3)NC=C2)CC1.

What is the InChIKey of ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate?

The InChIKey is NSLPXALUQJLTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN6O2S/c1-3-22-17-23(19-24(31)18-22)29-26(21-36-10-5-6-11-36)40-30(34-29)33-27-20-25(7-9-32-27)37-15-13-35(14-16-37)12-8-28(38)39-4-2/h7,9,17-20,27,32H,3-6,8,10-16,21H2,1-2H3,(H,33,34).

What are the key properties of ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate?

ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 568.76 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 118909326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).