ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate

C32H47N5O6S — CID 171105104

About ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate

ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 171105104) has the molecular formula C32H47N5O6S and a molecular weight of 629.82 g/mol. Its IUPAC name is ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 171105104
• Molecular Formula: C32H47N5O6S
• Molecular Weight: 629.82 g/mol
• Exact Mass: 629.32
• IUPAC Name: ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate
• SMILES: CC.CCOC(=O)c1ncsc1-c1ccc(C(CN2CCOCC2)NC(=O)C2CCCN2C(=O)C(N)C2CCOCC2)cc1
• InChI: InChI=1S/C30H41N5O6S.C2H6/c1-2-41-30(38)26-27(42-19-32-26)22-7-5-20(6-8-22)23(18-34-12-16-40-17-13-34)33-28(36)24-4-3-11-35(24)29(37)25(31)21-9-14-39-15-10-21;1-2/h5-8,19,21,23-25H,2-4,9-18,31H2,1H3,(H,33,36);1-2H3
• InChIKey: XRPSBJXKBYATRJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 136.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.82
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate (CID 171105104) is ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate is CC.CCOC(=O)c1ncsc1-c1ccc(C(CN2CCOCC2)NC(=O)C2CCCN2C(=O)C(N)C2CCOCC2)cc1.

What is the InChIKey of ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate?

The InChIKey is XRPSBJXKBYATRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O6S.C2H6/c1-2-41-30(38)26-27(42-19-32-26)22-7-5-20(6-8-22)23(18-34-12-16-40-17-13-34)33-28(36)24-4-3-11-35(24)29(37)25(31)21-9-14-39-15-10-21;1-2/h5-8,19,21,23-25H,2-4,9-18,31H2,1H3,(H,33,36);1-2H3.

What are the key properties of ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate?

ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 629.82 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 5-[4-[1-[[1-[2-amino-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171105104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).