N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide

C23H25ClFN5O3 — CID 146317048

IUPACN-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide
SMILESO=C(CCCCC[C@H](NC(=O)C1CNC1)c1[nH]c(-c2ccc(F)cc2)nc1Cl)c1ncco1
InChIInChI=1S/C23H25ClFN5O3/c24-20-19(29-21(30-20)14-6-8-16(25)9-7-14)17(28-22(32)15-12-26-13-15)4-2-1-3-5-18(31)23-27-10-11-33-23/h6-11,15,17,26H,1-5,12-13H2,(H,28,32)(H,29,30)/t17-/m0/s1
InChIKeyYQXNWTBKCOZJOQ-KRWDZBQOSA-N
MW473.94 g/mol
LogP4.07
Rot. Bonds11

About N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide

N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide (PubChem CID 146317048) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide
PubChem CID146317048
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC NameN-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide
SMILESO=C(CCCCC[C@H](NC(=O)C1CNC1)c1[nH]c(-c2ccc(F)cc2)nc1Cl)c1ncco1
InChIInChI=1S/C23H25ClFN5O3/c24-20-19(29-21(30-20)14-6-8-16(25)9-7-14)17(28-22(32)15-12-26-13-15)4-2-1-3-5-18(31)23-27-10-11-33-23/h6-11,15,17,26H,1-5,12-13H2,(H,28,32)(H,29,30)/t17-/m0/s1
InChIKeyYQXNWTBKCOZJOQ-KRWDZBQOSA-N
XLogP4.07
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.07
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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Related Compounds

tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate
CID 166721816
(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
CID 155924769
N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 166721887
(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 157478375
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
CID 155924154
(7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride
CID 146317545
(7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
CID 157335012
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
CID 44589632
(E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile
CID 146336619
N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 146317591
(2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
CID 155925268
7-methoxy-1-methyl-6-[2-[1-(methylamino)-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1H-imidazol-5-yl]quinolin-2-one
CID 146317243

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide (CID 146317048) is N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide is O=C(CCCCC[C@H](NC(=O)C1CNC1)c1[nH]c(-c2ccc(F)cc2)nc1Cl)c1ncco1.
What is the InChIKey of N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide?
The InChIKey is YQXNWTBKCOZJOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c24-20-19(29-21(30-20)14-6-8-16(25)9-7-14)17(28-22(32)15-12-26-13-15)4-2-1-3-5-18(31)23-27-10-11-33-23/h6-11,15,17,26H,1-5,12-13H2,(H,28,32)(H,29,30)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide?
N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide is sourced from PubChem (CID 146317048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).