1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

C25H34F2N4O2S — CID 133080542

IUPAC1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2csc(C)n2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C25H34F2N4O2S/c1-5-24(32)31-11-7-9-29(17(2)3)8-6-10-30(25(33)13-20-16-34-18(4)28-20)15-19-12-21(26)22(27)14-23(19)31/h12,14,16-17H,5-11,13,15H2,1-4H3
InChIKeyQIYLHISGKXHGGT-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.55
Rot. Bonds4

About 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (PubChem CID 133080542) has the molecular formula C25H34F2N4O2S and a molecular weight of 492.64 g/mol. Its IUPAC name is 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
PubChem CID133080542
Molecular FormulaC25H34F2N4O2S
Molecular Weight492.64 g/mol
Exact Mass492.24
IUPAC Name1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2csc(C)n2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C25H34F2N4O2S/c1-5-24(32)31-11-7-9-29(17(2)3)8-6-10-30(25(33)13-20-16-34-18(4)28-20)15-19-12-21(26)22(27)14-23(19)31/h12,14,16-17H,5-11,13,15H2,1-4H3
InChIKeyQIYLHISGKXHGGT-UHFFFAOYSA-N
XLogP4.55
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one with MolForge

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Related Compounds

1-[14,15-difluoro-6-propan-2-yl-10-(2-pyridin-3-ylacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073610
1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(2-methylimidazol-1-yl)propan-1-one
CID 110073539
1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068423
1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one
CID 110073538
1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 133079648
3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one
CID 110073595
1-[14,15-difluoro-6-propan-2-yl-10-(1-propylpyrazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073736
N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147372
4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-one
CID 47101126
1-[14,15-difluoro-10-(6-methoxypyridine-3-carbonyl)-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073719
1-[3-(3-fluoroanilino)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 45222417
1-[(3R)-3-(3-fluoroanilino)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25447576

Frequently Asked Questions

What is the IUPAC name of 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The IUPAC name of 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (CID 133080542) is 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.
What is the SMILES notation for 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The canonical SMILES for 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2csc(C)n2)Cc2cc(F)c(F)cc21.
What is the InChIKey of 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The InChIKey is QIYLHISGKXHGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O2S/c1-5-24(32)31-11-7-9-29(17(2)3)8-6-10-30(25(33)13-20-16-34-18(4)28-20)15-19-12-21(26)22(27)14-23(19)31/h12,14,16-17H,5-11,13,15H2,1-4H3.
What are the key properties of 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one has a molecular weight of 492.64 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is sourced from PubChem (CID 133080542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).