(2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C28H33ClFN5O3 — CID 146317257

IUPAC(2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1[nH]c(-c2ccccc2F)nc1Cl
InChIInChI=1S/C28H33ClFN5O3/c1-35-14-12-28(13-15-35)17-19(28)27(37)31-22(9-3-2-4-10-23(36)21-11-16-38-34-21)24-25(29)33-26(32-24)18-7-5-6-8-20(18)30/h5-8,11,16,19,22H,2-4,9-10,12-15,17H2,1H3,(H,31,37)(H,32,33)/t19-,22+/m1/s1
InChIKeyKTDMUZVIKYUDSP-KNQAVFIVSA-N
MW542.06 g/mol
LogP5.58
Rot. Bonds11

About (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 146317257) has the molecular formula C28H33ClFN5O3 and a molecular weight of 542.06 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID146317257
Molecular FormulaC28H33ClFN5O3
Molecular Weight542.06 g/mol
Exact Mass541.23
IUPAC Name(2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1[nH]c(-c2ccccc2F)nc1Cl
InChIInChI=1S/C28H33ClFN5O3/c1-35-14-12-28(13-15-35)17-19(28)27(37)31-22(9-3-2-4-10-23(36)21-11-16-38-34-21)24-25(29)33-26(32-24)18-7-5-6-8-20(18)30/h5-8,11,16,19,22H,2-4,9-10,12-15,17H2,1H3,(H,31,37)(H,32,33)/t19-,22+/m1/s1
InChIKeyKTDMUZVIKYUDSP-KNQAVFIVSA-N
XLogP5.58
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Related Compounds

Hdac-IN-26
CID 146317294
US12331044, Example 59
CID 155925379
(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-isoxazol-3-yl-heptan-1-one
CID 146317418
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,2-oxazole-3-carboxamide
CID 162644726
N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-isoxazol-3-yl-7-oxo-heptyl]-1-methyl-azetidine-3-carboxamide
CID 146317090
(5S)-5-[4-(4-cyclopropyl-2-fluoro-phenyl)-1H-imidazol-2-yl]-5-(6-isoxazol-3-yl-6-oxo-hexyl)pyrrolidin-2-one
CID 146317149
(7S)-7-amino-7-[4-chloro-5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-isoxazol-3-yl-heptan-1-one
CID 146317405
US12331044, Example 184
CID 146317407
US12331044, Example 183
CID 146317446
US12331044, Example 60
CID 155924236
US12331044, Example 47
CID 155924246
US12331044, Example 48
CID 155924247

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 146317257) is (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1[nH]c(-c2ccccc2F)nc1Cl.
What is the InChIKey of (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is KTDMUZVIKYUDSP-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H33ClFN5O3/c1-35-14-12-28(13-15-35)17-19(28)27(37)31-22(9-3-2-4-10-23(36)21-11-16-38-34-21)24-25(29)33-26(32-24)18-7-5-6-8-20(18)30/h5-8,11,16,19,22H,2-4,9-10,12-15,17H2,1H3,(H,31,37)(H,32,33)/t19-,22+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 146317257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).