5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide

C45H48F3N9O5S2 — CID 156795647

IUPAC5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCC(C)COc1ccc(N(C(N)=O)c2nc(-c3ccc(CCCCCCCOc4ccc(N(C(N)=O)c5nc(-c6ccc(C(=O)N(C)C)nc6)cs5)cc4)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C45H48F3N9O5S2/c1-28(2)25-62-39-20-16-33(22-35(39)45(46,47)48)57(42(50)60)44-54-37(26-64-44)29-11-13-31(51-23-29)10-8-6-5-7-9-21-61-34-17-14-32(15-18-34)56(41(49)59)43-53-38(27-63-43)30-12-19-36(52-24-30)40(58)55(3)4/h11-20,22-24,26-28H,5-10,21,25H2,1-4H3,(H2,49,59)(H2,50,60)
InChIKeyDATUHMXOYWNOMZ-UHFFFAOYSA-N
MW916.06 g/mol
LogP10.48
Rot. Bonds19

About 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide

5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 156795647) has the molecular formula C45H48F3N9O5S2 and a molecular weight of 916.06 g/mol. Its IUPAC name is 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID156795647
Molecular FormulaC45H48F3N9O5S2
Molecular Weight916.06 g/mol
Exact Mass915.32
IUPAC Name5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCC(C)COc1ccc(N(C(N)=O)c2nc(-c3ccc(CCCCCCCOc4ccc(N(C(N)=O)c5nc(-c6ccc(C(=O)N(C)C)nc6)cs5)cc4)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C45H48F3N9O5S2/c1-28(2)25-62-39-20-16-33(22-35(39)45(46,47)48)57(42(50)60)44-54-37(26-64-44)29-11-13-31(51-23-29)10-8-6-5-7-9-21-61-34-17-14-32(15-18-34)56(41(49)59)43-53-38(27-63-43)30-12-19-36(52-24-30)40(58)55(3)4/h11-20,22-24,26-28H,5-10,21,25H2,1-4H3,(H2,49,59)(H2,50,60)
InChIKeyDATUHMXOYWNOMZ-UHFFFAOYSA-N
XLogP10.48
TPSA182.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.06
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide (CID 156795647) is 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide is CC(C)COc1ccc(N(C(N)=O)c2nc(-c3ccc(CCCCCCCOc4ccc(N(C(N)=O)c5nc(-c6ccc(C(=O)N(C)C)nc6)cs5)cc4)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is DATUHMXOYWNOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F3N9O5S2/c1-28(2)25-62-39-20-16-33(22-35(39)45(46,47)48)57(42(50)60)44-54-37(26-64-44)29-11-13-31(51-23-29)10-8-6-5-7-9-21-61-34-17-14-32(15-18-34)56(41(49)59)43-53-38(27-63-43)30-12-19-36(52-24-30)40(58)55(3)4/h11-20,22-24,26-28H,5-10,21,25H2,1-4H3,(H2,49,59)(H2,50,60).
What are the key properties of 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide?
5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 916.06 g/mol, XLogP of 10.48, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[N-carbamoyl-4-[7-[5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]heptoxy]anilino]-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 156795647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).