4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one

C25H29F3N4OS — CID 143508961

IUPAC4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one
SMILESCCC/C=C/C(=C\C1=C(C)NC(=O)C1)c1cnc(NCC(N)Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H29F3N4OS/c1-3-4-5-6-18(12-19-13-23(33)32-16(19)2)22-15-31-24(34-22)30-14-21(29)11-17-7-9-20(10-8-17)25(26,27)28/h5-10,12,15,21H,3-4,11,13-14,29H2,1-2H3,(H,30,31)(H,32,33)/b6-5+,18-12+
InChIKeyDHQFYBYOVAYRGT-YADWXFRQSA-N
MW490.60 g/mol
LogP5.68
Rot. Bonds10

About 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one

4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one (PubChem CID 143508961) has the molecular formula C25H29F3N4OS and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one.

Molecular Properties

Compound Name4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one
PubChem CID143508961
Molecular FormulaC25H29F3N4OS
Molecular Weight490.60 g/mol
Exact Mass490.20
IUPAC Name4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one
SMILESCCC/C=C/C(=C\C1=C(C)NC(=O)C1)c1cnc(NCC(N)Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H29F3N4OS/c1-3-4-5-6-18(12-19-13-23(33)32-16(19)2)22-15-31-24(34-22)30-14-21(29)11-17-7-9-20(10-8-17)25(26,27)28/h5-10,12,15,21H,3-4,11,13-14,29H2,1-2H3,(H,30,31)(H,32,33)/b6-5+,18-12+
InChIKeyDHQFYBYOVAYRGT-YADWXFRQSA-N
XLogP5.68
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one?
The IUPAC name of 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one (CID 143508961) is 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one.
What is the SMILES notation for 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one?
The canonical SMILES for 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one is CCC/C=C/C(=C\C1=C(C)NC(=O)C1)c1cnc(NCC(N)Cc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one?
The InChIKey is DHQFYBYOVAYRGT-YADWXFRQSA-N. The full InChI is InChI=1S/C25H29F3N4OS/c1-3-4-5-6-18(12-19-13-23(33)32-16(19)2)22-15-31-24(34-22)30-14-21(29)11-17-7-9-20(10-8-17)25(26,27)28/h5-10,12,15,21H,3-4,11,13-14,29H2,1-2H3,(H,30,31)(H,32,33)/b6-5+,18-12+.
What are the key properties of 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one?
4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one has a molecular weight of 490.60 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]hepta-1,3-dienyl]-5-methyl-1,3-dihydropyrrol-2-one is sourced from PubChem (CID 143508961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).