N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide

C31H27F3N4O3S — CID 164962827

IUPACN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@@H](CCCCCC(=O)c1ccccc1OC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIInChI=1S/C31H27F3N4O3S/c32-31(33,34)41-27-13-7-6-10-23(27)26(39)12-3-1-2-11-24(38-30(40)28-18-35-19-42-28)29-36-17-25(37-29)22-15-14-20-8-4-5-9-21(20)16-22/h4-10,13-19,24H,1-3,11-12H2,(H,36,37)(H,38,40)/t24-/m0/s1
InChIKeyCBPRRPMHSQFWFS-DEOSSOPVSA-N
MW592.64 g/mol
LogP7.89
Rot. Bonds12

About N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide (PubChem CID 164962827) has the molecular formula C31H27F3N4O3S and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide
PubChem CID164962827
Molecular FormulaC31H27F3N4O3S
Molecular Weight592.64 g/mol
Exact Mass592.18
IUPAC NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@@H](CCCCCC(=O)c1ccccc1OC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIInChI=1S/C31H27F3N4O3S/c32-31(33,34)41-27-13-7-6-10-23(27)26(39)12-3-1-2-11-24(38-30(40)28-18-35-19-42-28)29-36-17-25(37-29)22-15-14-20-8-4-5-9-21(20)16-22/h4-10,13-19,24H,1-3,11-12H2,(H,36,37)(H,38,40)/t24-/m0/s1
InChIKeyCBPRRPMHSQFWFS-DEOSSOPVSA-N
XLogP7.89
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide (CID 164962827) is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide is O=C(N[C@@H](CCCCCC(=O)c1ccccc1OC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1.
What is the InChIKey of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CBPRRPMHSQFWFS-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H27F3N4O3S/c32-31(33,34)41-27-13-7-6-10-23(27)26(39)12-3-1-2-11-24(38-30(40)28-18-35-19-42-28)29-36-17-25(37-29)22-15-14-20-8-4-5-9-21(20)16-22/h4-10,13-19,24H,1-3,11-12H2,(H,36,37)(H,38,40)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 592.64 g/mol, XLogP of 7.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxo-7-[2-(trifluoromethoxy)phenyl]heptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164962827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).