N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C31H29FN4O3S — CID 164973267

IUPACN-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCOc1cccc(F)c1C(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H29FN4O3S/c1-39-27-13-7-10-23(32)29(27)26(37)12-4-2-3-11-24(36-31(38)28-18-33-19-40-28)30-34-17-25(35-30)22-15-14-20-8-5-6-9-21(20)16-22/h5-10,13-19,24H,2-4,11-12H2,1H3,(H,34,35)(H,36,38)/t24-/m0/s1
InChIKeyOIMHKVJDULTURS-DEOSSOPVSA-N
MW556.66 g/mol
LogP7.14
Rot. Bonds12

About N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 164973267) has the molecular formula C31H29FN4O3S and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID164973267
Molecular FormulaC31H29FN4O3S
Molecular Weight556.66 g/mol
Exact Mass556.19
IUPAC NameN-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCOc1cccc(F)c1C(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H29FN4O3S/c1-39-27-13-7-10-23(32)29(27)26(37)12-4-2-3-11-24(36-31(38)28-18-33-19-40-28)30-34-17-25(35-30)22-15-14-20-8-5-6-9-21(20)16-22/h5-10,13-19,24H,2-4,11-12H2,1H3,(H,34,35)(H,36,38)/t24-/m0/s1
InChIKeyOIMHKVJDULTURS-DEOSSOPVSA-N
XLogP7.14
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.14
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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Related Compounds

N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 164973265
N-[(1S)-7-(2-chlorophenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 164988102
N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 164995957
N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide
CID 155705130
N-[(1S)-5-[(2-hydroxy-5-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162667559
N-[7-amino-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 144617633
N-[(1S)-7-(2,3-dihydro-1H-inden-4-yl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 164988106
N-[5-[[2-(methylamino)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 155169292
N-[(1S)-5-[(2-amino-3-methylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 164787838
N-[(1S)-5-[(2-methylsulfinylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162657535
N-[(1S)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-1,3-thiazole-5-carboxamide
CID 159001267
N-[7-(methylamino)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
CID 118453292

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 164973267) is N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is COc1cccc(F)c1C(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OIMHKVJDULTURS-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29FN4O3S/c1-39-27-13-7-10-23(32)29(27)26(37)12-4-2-3-11-24(36-31(38)28-18-33-19-40-28)30-34-17-25(35-30)22-15-14-20-8-5-6-9-21(20)16-22/h5-10,13-19,24H,2-4,11-12H2,1H3,(H,34,35)(H,36,38)/t24-/m0/s1.
What are the key properties of N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-(2-fluoro-6-methoxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164973267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).