N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide

C31H28F3N5O3S — CID 162650606

IUPACN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccccc1OCC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIInChI=1S/C31H28F3N5O3S/c32-31(33,34)18-42-26-11-4-3-9-23(26)29(40)36-14-6-5-10-24(39-30(41)27-17-35-19-43-27)28-37-16-25(38-28)22-13-12-20-7-1-2-8-21(20)15-22/h1-4,7-9,11-13,15-17,19,24H,5-6,10,14,18H2,(H,36,40)(H,37,38)(H,39,41)/t24-/m0/s1
InChIKeyCCXFNJSHGTUHNE-DEOSSOPVSA-N
MW607.66 g/mol
LogP6.70
Rot. Bonds12

About N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 162650606) has the molecular formula C31H28F3N5O3S and a molecular weight of 607.66 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide
PubChem CID162650606
Molecular FormulaC31H28F3N5O3S
Molecular Weight607.66 g/mol
Exact Mass607.19
IUPAC NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccccc1OCC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIInChI=1S/C31H28F3N5O3S/c32-31(33,34)18-42-26-11-4-3-9-23(26)29(40)36-14-6-5-10-24(39-30(41)27-17-35-19-43-27)28-37-16-25(38-28)22-13-12-20-7-1-2-8-21(20)15-22/h1-4,7-9,11-13,15-17,19,24H,5-6,10,14,18H2,(H,36,40)(H,37,38)(H,39,41)/t24-/m0/s1
InChIKeyCCXFNJSHGTUHNE-DEOSSOPVSA-N
XLogP6.70
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 56.70
H-Bond Donors ≤ 53
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)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide (CID 162650606) is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide is O=C(N[C@@H](CCCCNC(=O)c1ccccc1OCC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1.
What is the InChIKey of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CCXFNJSHGTUHNE-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H28F3N5O3S/c32-31(33,34)18-42-26-11-4-3-9-23(26)29(40)36-14-6-5-10-24(39-30(41)27-17-35-19-43-27)28-37-16-25(38-28)22-13-12-20-7-1-2-8-21(20)15-22/h1-4,7-9,11-13,15-17,19,24H,5-6,10,14,18H2,(H,36,40)(H,37,38)(H,39,41)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 607.66 g/mol, XLogP of 6.70, 12 rotatable bonds, 3 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)-5-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162650606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).