N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

C30H24F3N5O3S — CID 90149449

IUPACN-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2cn(CCCOCc3ccccc3)c(C(=O)c3cccc(C(F)(F)F)c3)n2)nc1)c1cscn1
InChIInChI=1S/C30H24F3N5O3S/c31-30(32,33)22-9-4-8-21(14-22)27(39)28-37-25(16-38(28)12-5-13-41-17-20-6-2-1-3-7-20)24-11-10-23(15-34-24)36-29(40)26-18-42-19-35-26/h1-4,6-11,14-16,18-19H,5,12-13,17H2,(H,36,40)
InChIKeyQKSRPIBYONEUBG-UHFFFAOYSA-N
MW591.62 g/mol
LogP6.51
Rot. Bonds11

About N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 90149449) has the molecular formula C30H24F3N5O3S and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID90149449
Molecular FormulaC30H24F3N5O3S
Molecular Weight591.62 g/mol
Exact Mass591.16
IUPAC NameN-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2cn(CCCOCc3ccccc3)c(C(=O)c3cccc(C(F)(F)F)c3)n2)nc1)c1cscn1
InChIInChI=1S/C30H24F3N5O3S/c31-30(32,33)22-9-4-8-21(14-22)27(39)28-37-25(16-38(28)12-5-13-41-17-20-6-2-1-3-7-20)24-11-10-23(15-34-24)36-29(40)26-18-42-19-35-26/h1-4,6-11,14-16,18-19H,5,12-13,17H2,(H,36,40)
InChIKeyQKSRPIBYONEUBG-UHFFFAOYSA-N
XLogP6.51
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 118494569
N-[6-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]-1H-imidazol-5-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 90149497
N-[4-[3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90149338
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 111108640
N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46054141
N-[5-[1-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 141025170
N-[5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 90144191
benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053261
N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144222
1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 90144381
(2S)-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 146871892
N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222776

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 90149449) is N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(-c2cn(CCCOCc3ccccc3)c(C(=O)c3cccc(C(F)(F)F)c3)n2)nc1)c1cscn1.
What is the InChIKey of N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QKSRPIBYONEUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O3S/c31-30(32,33)22-9-4-8-21(14-22)27(39)28-37-25(16-38(28)12-5-13-41-17-20-6-2-1-3-7-20)24-11-10-23(15-34-24)36-29(40)26-18-42-19-35-26/h1-4,6-11,14-16,18-19H,5,12-13,17H2,(H,36,40).
What are the key properties of N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 591.62 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90149449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).