2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone

C23H27N3O2S — CID 17418164

IUPAC2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(-c2csc(CC(=O)N3CCOCC3)n2)c(C)n1CCc1ccccc1
InChIInChI=1S/C23H27N3O2S/c1-17-14-20(18(2)26(17)9-8-19-6-4-3-5-7-19)21-16-29-22(24-21)15-23(27)25-10-12-28-13-11-25/h3-7,14,16H,8-13,15H2,1-2H3
InChIKeyIGFKCAOTTQBQJM-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone

2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone (PubChem CID 17418164) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
PubChem CID17418164
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(-c2csc(CC(=O)N3CCOCC3)n2)c(C)n1CCc1ccccc1
InChIInChI=1S/C23H27N3O2S/c1-17-14-20(18(2)26(17)9-8-19-6-4-3-5-7-19)21-16-29-22(24-21)15-23(27)25-10-12-28-13-11-25/h3-7,14,16H,8-13,15H2,1-2H3
InChIKeyIGFKCAOTTQBQJM-UHFFFAOYSA-N
XLogP3.87
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone (CID 17418164) is 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone is Cc1cc(-c2csc(CC(=O)N3CCOCC3)n2)c(C)n1CCc1ccccc1.
What is the InChIKey of 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is IGFKCAOTTQBQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-17-14-20(18(2)26(17)9-8-19-6-4-3-5-7-19)21-16-29-22(24-21)15-23(27)25-10-12-28-13-11-25/h3-7,14,16H,8-13,15H2,1-2H3.
What are the key properties of 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone?
2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 409.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 17418164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).